ID: ALA1830228

Max Phase: Preclinical

Molecular Formula: C21H21NO4S

Molecular Weight: 383.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(N[S+]([O-])c2ccc(-c3ccccc3)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C21H21NO4S/c1-24-19-13-17(14-20(25-2)21(19)26-3)22-27(23)18-11-9-16(10-12-18)15-7-5-4-6-8-15/h4-14,22H,1-3H3

Standard InChI Key:  VNGVPVOWSARLEW-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: 383.47

Molecular Weight (Monoisotopic): 383.1191

AlogP: 4.51

#Rotatable Bonds: 7

Polar Surface Area: 62.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.31

CX Basic pKa: 4.82

CX LogP: 3.30

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -0.18

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