ID: ALA4103990

Max Phase: Preclinical

Molecular Formula: C25H27N3O3S2

Molecular Weight: 481.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCC#Cc1ccc(S(=O)(=O)Nc2cccc(-c3csc(NC(C)=O)n3)c2)cc1

Standard InChI:  InChI=1S/C25H27N3O3S2/c1-3-4-5-6-7-8-10-20-13-15-23(16-14-20)33(30,31)28-22-12-9-11-21(17-22)24-18-32-25(27-24)26-19(2)29/h9,11-18,28H,3-7H2,1-2H3,(H,26,27,29)

Standard InChI Key:  IDTTUXGWHQNFGI-UHFFFAOYSA-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: 481.64

Molecular Weight (Monoisotopic): 481.1494

AlogP: 5.89

#Rotatable Bonds: 9

Polar Surface Area: 88.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.65

CX Basic pKa:

CX LogP: 6.28

CX LogD: 6.09

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: -1.60

References

1. Ronco C, Millet A, Plaisant M, Abbe P, Hamouda-Tekaya N, Rocchi S, Benhida R..  (2017)  Structure activity relationship and optimization of N-(3-(2-aminothiazol-4-yl)aryl)benzenesulfonamides as anti-cancer compounds against sensitive and resistant cells.,  27  (10): [PMID:28372910] [10.1016/j.bmcl.2017.03.054]

2. Millet A, Plaisant M, Ronco C, Ronco C, Cerezo M, Abbe P, Jaune E, Cavazza E, Rocchi S, Benhida R..  (2016)  Discovery and Optimization of N-(4-(3-Aminophenyl)thiazol-2-yl)acetamide as a Novel Scaffold Active against Sensitive and Resistant Cancer Cells.,  59  (18): [PMID:27575313] [10.1021/acs.jmedchem.6b00547]

Source

Source(1):

• Scientific Literature