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CAS 103429-32-9 CTAP molecular structure lightbox
CAS RN: 103429-32-9

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  • Product code: starshine_CAS103429-32-9
  • Purity/Analytical Methods: >99.0%
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103429-32-9 / (4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

CTAP | H-D-Phe-Cys-Tyr-D-Trp-Arg-Thr-Pen-Thr-NH2 | TCTAP

Standard CAS: 103429-32-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103429-32-9
Multi CAS
Yes
Molecular Formula
C51H69N13O11S2
Molecular Weight
1104.300000
Exact Mass
1103.468092
SMILES
C[C@H]([C@H]1C(=O)N[C@@H](C(SSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)N)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)O
InChI
InChI=1S/C51H69N13O11S2/c1-26(65)39(42(53)68)62-49(75)41-51(3,4)77-76-25-38(61-43(69)33(52)21-28-11-6-5-7-12-28)47(73)59-36(22-29-16-18-31(67)19-17-29)45(71)60-37(23-30-24-57-34-14-9-8-13-32(30)34)46(72)58-35(15-10-20-56-50(54)55)44(70)63-40(27(2)66)48(74)64-41/h5-9,11-14,16-19,24,26-27,33,35-41,57,65-67H,10,15,20-23,25,52H2,1-4H3,(H2,53,68)(H,58,72)(H,59,73)(H,60,71)(H,61,69)(H,62,75)(H,63,70)(H,64,74)(H4,54,55,56)/t26-,27-,33-,35+,36+,37-,38+,39+,40+,41-/m1/s1
InChIKey
OFMQLVRLOGHAJI-FGHAYEPSSA-N
Synonyms
CTAP H-D-Phe-Cys-Tyr-D-Trp-Arg-Thr-Pen-Thr-NH2 TCTAP CHEMBL1795717 MFCD00671434

Computed Properties

Structural Parameters

Heavy atom count
77
Aromatic heavy atom count
21
Fraction Csp3
0.43
Rotatable bonds
17
H-bond acceptors
15
H-bond donors
15
Molar refractivity
292.04
TPSA
413.69

LogP / Solubility

WLOGP
-1.9
MLOGP
-1.57
XLogP3
-0.1
Consensus LogP
-1.19
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.3
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-10.81

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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