ID: ALA1830233

Max Phase: Preclinical

Molecular Formula: C20H21ClN2O4S

Molecular Weight: 384.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=O)c2csc(-c3ccc(CN)cc3)n2)cc(OC)c1OC.Cl

Standard InChI:  InChI=1S/C20H20N2O4S.ClH/c1-24-16-8-14(9-17(25-2)19(16)26-3)18(23)15-11-27-20(22-15)13-6-4-12(10-21)5-7-13;/h4-9,11H,10,21H2,1-3H3;1H

Standard InChI Key:  WADDNGKJEIMGKG-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: 384.46

Molecular Weight (Monoisotopic): 384.1144

AlogP: 3.53

#Rotatable Bonds: 7

Polar Surface Area: 83.67

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.98

CX LogP: 3.15

CX LogD: 1.58

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -0.59

References

1. Lu Y, Li CM, Wang Z, Chen J, Mohler ML, Li W, Dalton JT, Miller DD..  (2011)  Design, synthesis, and SAR studies of 4-substituted methoxylbenzoyl-aryl-thiazoles analogues as potent and orally bioavailable anticancer agents.,  54  (13): [PMID:21557538] [10.1021/jm2003427]

Source

Source(1):

• Scientific Literature