ID: ALA3594025

Max Phase: Preclinical

Molecular Formula: C10H7ClN2O2S

Molecular Weight: 254.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1csc(Nc2cccc(Cl)c2)n1

Standard InChI:  InChI=1S/C10H7ClN2O2S/c11-6-2-1-3-7(4-6)12-10-13-8(5-16-10)9(14)15/h1-5H,(H,12,13)(H,14,15)

Standard InChI Key:  YYSATCIKIHUSJE-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: 254.70

Molecular Weight (Monoisotopic): 253.9917

AlogP: 3.24

#Rotatable Bonds: 3

Polar Surface Area: 62.22

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.92

CX Basic pKa: 0.24

CX LogP: 3.40

CX LogD: 0.20

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.88

Np Likeness Score: -2.21

References

1. Cheng X, Yoshida H, Raoofi D, Saleh S, Alborzinia H, Wenke F, Göhring A, Reuter S, Mah N, Fuchs H, Andrade-Navarro MA, Adjaye J, Gul S, Utikal J, Mrowka R, Wölfl S..  (2015)  Ethyl 2-((4-Chlorophenyl)amino)thiazole-4-carboxylate and Derivatives Are Potent Inducers of Oct3/4.,  58  (15): [PMID:26143659] [10.1021/acs.jmedchem.5b00226]

Source

Source(1):

• Scientific Literature