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[ CAS No. 153436-54-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 153436-54-5
Chemical Structure| 153436-54-5
Structure of 153436-54-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 153436-54-5 ]

CAS No. :153436-54-5 MDL No. :MFCD00934896
Formula : C16H14BrN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LSPANGZZENHZNJ-UHFFFAOYSA-N
M.W : 360.21 Pubchem ID :4705
Synonyms :
AG1517;ZM 252868;NSC 669364;SU-5271

Calculated chemistry of [ 153436-54-5 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.12
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 89.77
TPSA : 56.27 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.13
Log Po/w (XLOGP3) : 4.05
Log Po/w (WLOGP) : 4.15
Log Po/w (MLOGP) : 2.55
Log Po/w (SILICOS-IT) : 3.36
Consensus Log Po/w : 3.45

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.9
Solubility : 0.00455 mg/ml ; 0.0000126 mol/l
Class : Moderately soluble
Log S (Ali) : -4.94
Solubility : 0.00418 mg/ml ; 0.0000116 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.96
Solubility : 0.0000397 mg/ml ; 0.00000011 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.62

Safety of [ 153436-54-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 153436-54-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 153436-54-5 ]
  • Downstream synthetic route of [ 153436-54-5 ]

[ 153436-54-5 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 591-19-5 ]
  • [ 13790-39-1 ]
  • [ 153436-54-5 ]
YieldReaction ConditionsOperation in experiment
84% Reflux General procedure: 4-Chloroquinazolines (1 mmol) were dissolved in refluxing2-propanol (20 ml) and the substituted aniline (1 mmol) wasadded drop wise. The reaction mixture was refluxed for 3–4 h, until the reaction was complete as indicated by TLC. The precipitateformed was filtered off and washed with 2-propanol (10 ml) andthen with ether (10 ml). If no precipitate was formed, the solventwas removed under reduced pressure to yield solid product. Theproduct was recrystallized from 75percent ethanol.
Reference: [1] Tetrahedron, 2010, vol. 66, # 4, p. 962 - 968
[2] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 24, p. 7858 - 7873
[3] Journal of Labelled Compounds and Radiopharmaceuticals, 1998, vol. 41, # 7, p. 623 - 629
[4] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 22, p. 6373 - 6377
[5] Bioorganic and Medicinal Chemistry, 1996, vol. 4, # 8, p. 1203 - 1207
[6] Bioorganic and Medicinal Chemistry Letters, 1997, vol. 7, # 23, p. 2935 - 2940
[7] Journal of Labelled Compounds and Radiopharmaceuticals, 1997, vol. 40, p. 377 - 379
[8] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 7, p. 2106 - 2112
  • 2
  • [ 385784-68-9 ]
  • [ 591-19-5 ]
  • [ 153436-54-5 ]
YieldReaction ConditionsOperation in experiment
90.2% for 3 h; Reflux General procedure: 4.5 General procedure for the synthesis of compounds 8a–j, 13a–f, and PD153035 (1): A mixture of compound 7 (1.0 equiv), 12a–g (1.0 equiv), and different derivatives of aniline (1.0 equiv) in acetic acid (15 equiv) was heated to reflux for 3 h. The mixture was poured into the ice water. Twenty minutes later, the precipitate was filtered out and washed three times with water. The solid was dried to result in the target compounds.
Reference: [1] Tetrahedron, 2014, vol. 70, # 4, p. 906 - 913
  • 3
  • [ 591-19-5 ]
  • [ 153436-54-5 ]
Reference: [1] Organic Letters, 2004, vol. 6, # 25, p. 4775 - 4778
  • 4
  • [ 5653-40-7 ]
  • [ 153436-54-5 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 1998, vol. 41, # 7, p. 623 - 629
[2] Journal of Labelled Compounds and Radiopharmaceuticals, 1997, vol. 40, p. 377 - 379
[3] Bioorganic and Medicinal Chemistry, 1996, vol. 4, # 8, p. 1203 - 1207
[4] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 24, p. 7858 - 7873
  • 5
  • [ 26961-27-3 ]
  • [ 153436-54-5 ]
Reference: [1] Organic Letters, 2004, vol. 6, # 25, p. 4775 - 4778
  • 6
  • [ 13794-72-4 ]
  • [ 153436-54-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1996, vol. 4, # 8, p. 1203 - 1207
[2] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 24, p. 7858 - 7873
  • 7
  • [ 13794-72-4 ]
  • [ 153436-54-5 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 1998, vol. 41, # 7, p. 623 - 629
[2] Journal of Labelled Compounds and Radiopharmaceuticals, 1997, vol. 40, p. 377 - 379
  • 8
  • [ 4722-81-0 ]
  • [ 153436-54-5 ]
Reference: [1] Tetrahedron, 2014, vol. 70, # 4, p. 906 - 913
  • 9
  • [ 6315-89-5 ]
  • [ 153436-54-5 ]
Reference: [1] Tetrahedron, 2014, vol. 70, # 4, p. 906 - 913
  • 10
  • [ 873974-98-2 ]
  • [ 153436-54-5 ]
Reference: [1] Tetrahedron, 2014, vol. 70, # 4, p. 906 - 913
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