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CAS 103429-31-8 CTOP molecular structure lightbox
CAS RN: 103429-31-8

CTOP

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  • Product code: starshine_CAS103429-31-8
  • Purity/Analytical Methods: >99.0%
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103429-31-8 / N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-10-(3-aminopropyl)-7-(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

CTOP | Phenylalanyl-cyclo(cysteinyltyrosyl-tryptophyl-ornithyl-threonyl-penicillamine)threoninamide | RefChem:173016

Standard CAS: 103429-31-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103429-31-8
Multi CAS
Yes
Molecular Formula
C50H67N11O11S2
Molecular Weight
1062.300000
Exact Mass
1061.446294
SMILES
CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O
InChI
InChI=1S/C50H67N11O11S2/c1-26(62)39(42(53)65)59-49(72)41-50(3,4)74-73-25-38(58-43(66)33(52)21-28-11-6-5-7-12-28)47(70)56-36(22-29-16-18-31(64)19-17-29)45(68)57-37(23-30-24-54-34-14-9-8-13-32(30)34)46(69)55-35(15-10-20-51)44(67)60-40(27(2)63)48(71)61-41/h5-9,11-14,16-19,24,26-27,33,35-41,54,62-64H,10,15,20-23,25,51-52H2,1-4H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)
InChIKey
PZWWYAHWHHNCHO-UHFFFAOYSA-N
Synonyms
CTOP Phenylalanyl-cyclo(cysteinyltyrosyl-tryptophyl-ornithyl-threonyl-penicillamine)threoninamide RefChem:173016 CTOPA Ctop-NH2

Computed Properties

Structural Parameters

Heavy atom count
74
Aromatic heavy atom count
21
Fraction Csp3
0.44
Rotatable bonds
16
H-bond acceptors
15
H-bond donors
14
Molar refractivity
280.42
TPSA
375.31

LogP / Solubility

WLOGP
-1.22
MLOGP
-0.97
XLogP3
0.5
Consensus LogP
-0.56
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.47
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)
-10.06

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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