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CAS 1187075-34-8 RAS-2410 hydrochloride molecular structure lightbox
CAS RN: 1187075-34-8

RAS-2410 hydrochloride

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  • Product code: starshine_CAS1187075-34-8
  • Purity/Analytical Methods: >99.0%
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1187075-34-8 / (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide;hydrochloride

Resminostat hydrochloride | Resminostat HCl | RAS-2410 hydrochloride

Standard CAS: 1187075-34-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1187075-34-8
Multi CAS
Yes
Molecular Formula
C16H20ClN3O4S
Molecular Weight
385.900000
Exact Mass
385.086305
SMILES
CN(C)CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C2)/C=C/C(=O)NO.Cl
InChI
InChI=1S/C16H19N3O4S.ClH/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21;/h3-10,12,21H,11H2,1-2H3,(H,17,20);1H/b8-5+;
InChIKey
BVXPKDRKHXARHY-HAAWTFQLSA-N
Synonyms
Resminostat hydrochloride Resminostat HCl RAS-2410 hydrochloride Resminostat (hydrochloride) (E)-3-(1-((4-((dimethylamino)methyl)phenyl)sulfonyl)-1H-pyrrol-3-yl)-N-hydroxyacrylamide hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
11
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
97.06
TPSA
91.64

LogP / Solubility

WLOGP
1.73
MLOGP
1.54
XLogP3
1.73
Consensus LogP
1.67
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.85

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
2.5

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