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CAS 187986-17-0 WKYMVM molecular structure lightbox
CAS RN: 187986-17-0

WKYMVM

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  • Product code: starshine_CAS187986-17-0
  • Purity/Analytical Methods: >99.0%
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187986-17-0 / (2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide

Standard CAS: 187986-17-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
187986-17-0
Multi CAS
No
Molecular Formula
C41H61N9O7S2
Molecular Weight
856.100000
Exact Mass
855.413538
SMILES
CC(C)[C@@H](C(=O)N[C@H](CCSC)C(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N
InChI
InChI=1S/C41H61N9O7S2/c1-24(2)35(41(57)46-31(36(44)52)16-19-58-3)50-39(55)33(17-20-59-4)48-40(56)34(21-25-12-14-27(51)15-13-25)49-38(54)32(11-7-8-18-42)47-37(53)29(43)22-26-23-45-30-10-6-5-9-28(26)30/h5-6,9-10,12-15,23-24,29,31-35,45,51H,7-8,11,16-22,42-43H2,1-4H3,(H2,44,52)(H,46,57)(H,47,53)(H,48,56)(H,49,54)(H,50,55)/t29-,31+,32-,33-,34-,35-/m0/s1
InChIKey
FMBGOORJEKQQLG-JUZZZACGSA-N

Computed Properties

Structural Parameters

Heavy atom count
59
Aromatic heavy atom count
15
Fraction Csp3
0.51
Rotatable bonds
26
H-bond acceptors
11
H-bond donors
10
Molar refractivity
234.38
TPSA
276.65

LogP / Solubility

WLOGP
1.19
MLOGP
1.12
XLogP3
1.5
Consensus LogP
1.27
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.33
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.1

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
7

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