Alternatived Products of [ 136050-67-4 ]
Product Details of [ 136050-67-4 ]
CAS No. : 136050-67-4
MDL No. : MFCD00065634
Formula :
C26 H25 NO4 S
Boiling Point :
-
Linear Structure Formula : -
InChI Key : OQYBTXFHTQYWCZ-DEOSSOPVSA-N
M.W :
447.55
Pubchem ID : 16213187
Synonyms :
Calculated chemistry of [ 136050-67-4 ]
Physicochemical Properties
Num. heavy atoms :
32
Num. arom. heavy atoms :
18
Fraction Csp3 :
0.23
Num. rotatable bonds :
10
Num. H-bond acceptors :
4.0
Num. H-bond donors :
2.0
Molar Refractivity :
127.02
TPSA :
100.93 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-5.34 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.84
Log Po/w (XLOGP3) :
5.2
Log Po/w (WLOGP) :
5.07
Log Po/w (MLOGP) :
3.84
Log Po/w (SILICOS-IT) :
5.08
Consensus Log Po/w :
4.4
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.56
Water Solubility
Log S (ESOL) :
-5.65
Solubility :
0.00101 mg/ml ; 0.00000225 mol/l
Class :
Moderately soluble
Log S (Ali) :
-7.07
Solubility :
0.0000384 mg/ml ; 0.0000000857 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-8.23
Solubility :
0.00000266 mg/ml ; 0.0000000059 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
3.0
Synthetic accessibility :
4.51
Safety of [ 136050-67-4 ]
Application In Synthesis of [ 136050-67-4 ]
* 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 [ 136050-67-4 ]
Downstream synthetic route of [ 136050-67-4 ]
1
[ 4244-84-2 ]
[ 136050-67-4 ]
3-[(R)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3-(4-methyl-benzylsulfanyl)-propionylamino]-propionic acid ethyl ester
[ No CAS ]
2
[ 82911-69-1 ]
[ 42294-52-0 ]
[ 136050-67-4 ]
3
[ 136050-67-4 ]
[ 1056710-12-3 ]
4
[ 136050-67-4 ]
γ-glutamyl-<S-(4-methylbenzyl)cysteinyl>-β-alanine
[ No CAS ]
5
[ 136050-67-4 ]
[ 152684-58-7 ]
6
[ 29022-11-5 ]
[ 68858-20-8 ]
[ 35661-60-0 ]
[ 152338-45-9 ]
[ 185031-78-1 ]
[ 122889-11-6 ]
[ 71989-31-6 ]
[ 71989-23-6 ]
[ 117872-75-0 ]
[ 136050-67-4 ]
GTCNTPGCTCSWPVCQIPGLGPLCGETCVG cyclic (3->15),(8->24),(10->28)-tris(disulfide)
[ No CAS ]
7
[ 136050-67-4 ]
[ 378247-75-7 ]
C22 H23 N3 O4 S
[ No CAS ]
8
[ 135248-89-4 ]
[ 104-81-4 ]
[ 136050-67-4 ]
9
[ 135273-01-7 ]
[ 136050-67-4 ]
10
[ 82911-69-1 ]
[ 136050-67-4 ]
11
Fmoc-Thr(tBu)-Resin
[ No CAS ]
[ 29022-11-5 ]
[ 71989-31-6 ]
[ 35661-40-6 ]
[ 71989-33-8 ]
[ 71989-14-5 ]
[ 71989-23-6 ]
[ 71989-26-9 ]
[ 103213-32-7 ]
[ 71989-35-0 ]
[ 71989-28-1 ]
[ 86060-81-3 ]
[ 73724-43-3 ]
[ 109425-51-6 ]
[ 136050-67-4 ]
Nα-(9-fluorenylmethyloxycarbonyl)-Nγ-2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl-L-arginine
[ No CAS ]
[Cys(Meb)7,23 , Cys(StBu)10,13 , Cys11,19 , Cys(Acm)14,22 ]-human hepcidin, Meb=4-methylbenzyl, StBu=tert-butylthio
[ No CAS ]
12
Fmoc-Thr(tBu)-Resin
[ No CAS ]
[ 29022-11-5 ]
[ 71989-31-6 ]
[ 35661-40-6 ]
[ 71989-33-8 ]
[ 71989-23-6 ]
[ 71989-26-9 ]
[ 103213-32-7 ]
[ 71989-35-0 ]
[ 71989-28-1 ]
[ 86060-81-3 ]
[ 73724-43-3 ]
[ 109425-51-6 ]
[ 136050-67-4 ]
Nα-(9-fluorenylmethyloxycarbonyl)-Nγ-2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl-L-arginine
[ No CAS ]
[Cys(Meb)7,23 , Cys(StBu)10,13 , Cys(Trt)11,19 , Cys(Acm)14,22 ]-human hepcidin, Meb=4-methylbenzyl, StBu=tert-butylthio
[ No CAS ]
13
[ 29022-11-5 ]
[ 35661-60-0 ]
[ 35661-39-3 ]
[ 247595-29-5 ]
C26 H27 ClNO3 Pol
[ No CAS ]
Fmoc-Arg(pbf)-OH
[ No CAS ]
[ 35661-40-6 ]
[ 71989-33-8 ]
[ 71989-14-5 ]
[ 71989-18-9 ]
[ 71989-38-3 ]
[ 71989-26-9 ]
[ 103213-32-7 ]
[ 71989-35-0 ]
[ 109425-51-6 ]
[ 136050-67-4 ]
[ 143824-78-6 ]
E(OtBu)C(meb)R(pbf)Y(tBu)LFGGC(dpm)S(tBu)S(tBu)T(tBu)S(tBu)D(OtBu)C(trt)C(meb)K(boc)H(trt)LS(t-Bu)C(dpm)R(pbf)S(tBu)D(OtBu)W(boc)K(boc)Y(tBu)C(trt)AW(boc)D(OtBu)GT(t-Bu)FS(tBu)
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Hml a was synthesized using regioselective disulfi de-bond formation52"54. The peptide was assembled on a 0.1 mmol scale using a Symphony (Protein Technologies Inc.) automated peptide synthesizer and a H-Ser(tBu)-2-ClTrt (loading 0.69 mmol/g) polystyrene resin. Couplings were performed in DMF using 5 equivalents of Fmoc-amino acid/HBTU/DIEA (1 : 1 : 1) relative to resin loading for 2 x 20 min. Fmoc deprotection was achieved using 30% piperidine/DMF (1 x 1.5 min, then 1 x 4 min). Non-cysteine amino acid side-chains were protected as Asp(OtBu), Arg(Pbf), Glu(OtBu), His(Trt), Lys(Boc), Ser(tBu), Thr(tBu), Trp(Boc) and Tyr(tBu). The cysteine side chains were protected as Cys2,Cysl6(Meb), Cys9,Cys21(Dpm), and Cysl5,Cys28(Trt). Cleavage from the resin was achieved by treatment with 10% AcOH/10% TFE/DCM at room temperature for 1 h. The product was precipitated and washed with w-hexane then lyophilised from 1,4-dioxane/MeCN
14
Fmoc-Asn(Trt)-Wang-Resin
[ No CAS ]
[ 29022-11-5 ]
[ 1584646-97-8 ]
[ 71989-31-6 ]
[ 71989-33-8 ]
[ 71989-14-5 ]
[ 71989-18-9 ]
[ 71989-23-6 ]
[ 103213-32-7 ]
[ 71989-35-0 ]
[ 71989-28-1 ]
[ 132388-59-1 ]
[ 86060-81-3 ]
[ 109425-51-6 ]
[ 136050-67-4 ]
EDC(4,4'-dimethylsulfinylbenzhydryl)GSDC(Meb)MPC(Acm)GGEC(4,4'-dimethylsulfinylbenzhydryl)CC(Meb)EPNSC(Acm)IDGTCHHESSPN
[ No CAS ]
15
[ 35661-60-0 ]
[ 35661-39-3 ]
[ 64-19-7 ]
[ 136050-67-4 ]
Nα-(9-fluorenylmethyloxycarbonyl)-Nγ-2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl-L-arginine
[ No CAS ]
[ 378247-75-7 ]
Ac-Ala-Arg-Leu-P1 -(7-amino-4-carbamoylmethylcoumarin), P1 = L-Cys(Me-Bzl)
[ No CAS ]