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CAS 130408-77-4 A 71623 molecular structure lightbox
CAS RN: 130408-77-4

A 71623

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Batchno.20260111 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS130408-77-4
  • Purity/Analytical Methods: >99.0%
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130408-77-4 / (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid

Standard CAS: 130408-77-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130408-77-4
Multi CAS
No
Molecular Formula
C44H56N8O9
Molecular Weight
841.000000
Exact Mass
840.417025
SMILES
CC1=CC=CC=C1NC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)OC(C)(C)C
InChI
InChI=1S/C44H56N8O9/c1-27-15-9-11-19-31(27)50-42(59)46-22-14-13-21-33(39(56)49-35(25-37(53)54)41(58)52(5)36(38(45)55)23-28-16-7-6-8-17-28)48-40(57)34(51-43(60)61-44(2,3)4)24-29-26-47-32-20-12-10-18-30(29)32/h6-12,15-20,26,33-36,47H,13-14,21-25H2,1-5H3,(H2,45,55)(H,48,57)(H,49,56)(H,51,60)(H,53,54)(H2,46,50,59)/t33-,34-,35-,36-/m0/s1
InChIKey
KNHCBYMGWWTGSO-ZYADHFCISA-N

Computed Properties

Structural Parameters

Heavy atom count
61
Aromatic heavy atom count
21
Fraction Csp3
0.39
Rotatable bonds
20
H-bond acceptors
8
H-bond donors
8
Molar refractivity
229.22
TPSA
254.15

LogP / Solubility

WLOGP
3.9
MLOGP
3.51
XLogP3
3.9
Consensus LogP
3.77
Log S (ESOL)
-6.45
Class (ESOL)
Insoluble
Log S (Ali)
-9.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.08

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
6.5

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