ID: ALA3329991

Max Phase: Preclinical

Molecular Formula: C20H21N3O4S

Molecular Weight: 399.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccc(/C=C/C(=O)NO)cc1

Standard InChI:  InChI=1S/C20H21N3O4S/c1-14-17(18-4-2-3-5-19(18)22-14)12-13-21-28(26,27)16-9-6-15(7-10-16)8-11-20(24)23-25/h2-11,21-22,25H,12-13H2,1H3,(H,23,24)/b11-8+

Standard InChI Key:  JMDMVJXTEMLGRO-DHZHZOJOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 399.47

Molecular Weight (Monoisotopic): 399.1253

AlogP: 2.52

#Rotatable Bonds: 7

Polar Surface Area: 111.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.47

CX Basic pKa:

CX LogP: 2.47

CX LogD: 2.46

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.28

Np Likeness Score: -0.83

References

1. Mehndiratta S, Hsieh YL, Liu YM, Wang AW, Lee HY, Liang LY, Kumar S, Teng CM, Yang CR, Liou JP..  (2014)  Indole-3-ethylsulfamoylphenylacrylamides: potent histone deacetylase inhibitors with anti-inflammatory activity.,  85  [PMID:25113875] [10.1016/j.ejmech.2014.08.020]

2. Liu W, Liang Y, Si X..  (2020)  Hydroxamic acid hybrids as the potential anticancer agents: An Overview.,  205  [PMID:32791404] [10.1016/j.ejmech.2020.112679]

Source

Source(1):

• Scientific Literature