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CAS 219137-85-6 AC-YVAD-AFC molecular structure lightbox
CAS RN: 219137-85-6

AC-YVAD-AFC

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Batchno.20250215 5mg In stock Shanghai, Hebei Inquiry
  • Product code: starshine_CAS219137-85-6
  • Purity/Analytical Methods: >99.0%
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219137-85-6 / (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoic acid

Standard CAS: 219137-85-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219137-85-6
Multi CAS
No
Molecular Formula
C33H36F3N5O10
Molecular Weight
719.700000
Exact Mass
719.241427
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)C
InChI
InChI=1S/C33H36F3N5O10/c1-15(2)28(41-31(49)23(38-17(4)42)11-18-5-8-20(43)9-6-18)32(50)37-16(3)29(47)40-24(14-26(44)45)30(48)39-19-7-10-21-22(33(34,35)36)13-27(46)51-25(21)12-19/h5-10,12-13,15-16,23-24,28,43H,11,14H2,1-4H3,(H,37,50)(H,38,42)(H,39,48)(H,40,47)(H,41,49)(H,44,45)/t16-,23-,24-,28-/m0/s1
InChIKey
GWKJISJKNKIJNP-DEQDFGQZSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
16
Fraction Csp3
0.36
Rotatable bonds
14
H-bond acceptors
9
H-bond donors
7
Molar refractivity
174.09
TPSA
233.24

LogP / Solubility

WLOGP
1.81
MLOGP
1.65
XLogP3
1.8
Consensus LogP
1.75
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.52
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)
-5.83

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

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