ID: ALA1830237

Max Phase: Preclinical

Molecular Formula: C19H17FN2O4S

Molecular Weight: 388.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=O)c2csc(Nc3ccc(F)cc3)n2)cc(OC)c1OC

Standard InChI:  InChI=1S/C19H17FN2O4S/c1-24-15-8-11(9-16(25-2)18(15)26-3)17(23)14-10-27-19(22-14)21-13-6-4-12(20)5-7-13/h4-10H,1-3H3,(H,21,22)

Standard InChI Key:  FJPUDKYDNBZBMV-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: 388.42

Molecular Weight (Monoisotopic): 388.0893

AlogP: 4.28

#Rotatable Bonds: 7

Polar Surface Area: 69.68

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.07

CX Basic pKa: 1.07

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -1.17

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