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CAS 186901-48-4 CORTISTATIN-14 molecular structure lightbox
CAS RN: 186901-48-4

CORTISTATIN-14

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  • Product code: starshine_CAS186901-48-4
  • Purity/Analytical Methods: >99.0%
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186901-48-4 / 6-amino-2-[[19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-16-(1-hydroxyethyl)-7,10-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-37-(pyrrolidine-2-carbonylamino)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]hexanoic acid

Standard CAS: 186901-48-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
186901-48-4
Multi CAS
No
Molecular Formula
C81H113N19O19S2
Molecular Weight
1721.000000
Exact Mass
1719.790155
SMILES
CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)C6CCCN6)C(=O)NC(CCCCN)C(=O)O)CO)CO)CC7=CC=CC=C7)O
InChI
InChI=1S/C81H113N19O19S2/c1-46(103)67-80(117)95-59(38-49-24-9-4-10-25-49)73(110)96-62(42-101)76(113)97-63(43-102)77(114)99-65(79(116)90-56(81(118)119)30-15-18-34-84)45-121-120-44-64(98-68(105)53-31-19-35-86-53)78(115)89-54(28-13-16-32-82)69(106)94-61(40-66(85)104)75(112)92-57(36-47-20-5-2-6-21-47)71(108)91-58(37-48-22-7-3-8-23-48)72(109)93-60(39-50-41-87-52-27-12-11-26-51(50)52)74(111)88-55(70(107)100-67)29-14-17-33-83/h2-12,20-27,41,46,53-65,67,86-87,101-103H,13-19,28-40,42-45,82-84H2,1H3,(H2,85,104)(H,88,111)(H,89,115)(H,90,116)(H,91,108)(H,92,112)(H,93,109)(H,94,106)(H,95,117)(H,96,110)(H,97,113)(H,98,105)(H,99,114)(H,100,107)(H,118,119)/t46-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,67+/m1/s1
InChIKey
DDRPLNQJNRBRNY-WYYADCIBSA-N

Computed Properties

Structural Parameters

Heavy atom count
121
Aromatic heavy atom count
27
Fraction Csp3
0.49
Rotatable bonds
30
H-bond acceptors
24
H-bond donors
23
Molar refractivity
449.5
TPSA
625.26

LogP / Solubility

WLOGP
-4.4
MLOGP
-3.69
XLogP3
-2.7
Consensus LogP
-3.6
Log S (ESOL)
-5.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-10.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.8
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)
-16.34

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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