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CAS 208663-26-7 MMP-3 INHIBITOR VIII molecular structure lightbox
CAS RN: 208663-26-7

MMP-3 INHIBITOR VIII

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Batchno.20250709 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS208663-26-7
  • Purity/Analytical Methods: >99.0%
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208663-26-7 / 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4-methylpentanamide

Standard CAS: 208663-26-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
208663-26-7
Multi CAS
No
Molecular Formula
C20H26N2O5S
Molecular Weight
406.500000
Exact Mass
406.156243
SMILES
CC(C)CC(C(=O)NO)N(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C20H26N2O5S/c1-15(2)13-19(20(23)21-24)22(14-16-7-5-4-6-8-16)28(25,26)18-11-9-17(27-3)10-12-18/h4-12,15,19,24H,13-14H2,1-3H3,(H,21,23)
InChIKey
VKUYLANQOAKALN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
2
Molar refractivity
105.34
TPSA
95.94

LogP / Solubility

WLOGP
2.81
MLOGP
2.49
XLogP3
3.1
Consensus LogP
2.8
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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