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CAS 1090893-12-1 Rac1 Inhibitor II molecular structure lightbox
CAS RN: 1090893-12-1

Rac1 Inhibitor II

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  • Product code: starshine_CAS1090893-12-1
  • Purity/Analytical Methods: >99.0%
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1090893-12-1 / 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(4-methyl-3-sulfamoylphenyl)benzamide

Rac1 Inhibitor II | Z62954982 | 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(4-methyl-3-sulfamoylphenyl)benzamide

Standard CAS: 1090893-12-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1090893-12-1
Multi CAS
Yes
Molecular Formula
C20H21N3O5S
Molecular Weight
415.500000
Exact Mass
415.120192
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)OCC3=C(ON=C3C)C)S(=O)(=O)N
InChI
InChI=1S/C20H21N3O5S/c1-12-7-8-16(10-19(12)29(21,25)26)22-20(24)15-5-4-6-17(9-15)27-11-18-13(2)23-28-14(18)3/h4-10H,11H2,1-3H3,(H,22,24)(H2,21,25,26)
InChIKey
OZZQJOAJXMUXCO-UHFFFAOYSA-N
Synonyms
Rac1 Inhibitor II Z62954982 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(4-methyl-3-sulfamoylphenyl)benzamide 3-((3,5-Dimethylisoxazol-4-yl)methoxy)-N-(4-methyl-3-sulfamoylphenyl)benzamide 3-((3,5-Dimethylisoxazol-4-yl)methoxy)-N-(4-methyl-3-sulfamoyl-phenyl)benzamide

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
17
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
107.26
TPSA
124.52

LogP / Solubility

WLOGP
3.08
MLOGP
2.73
XLogP3
2.4
Consensus LogP
2.74
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
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)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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