ID: ALA1830203

Max Phase: Preclinical

Molecular Formula: C21H19NO4

Molecular Weight: 349.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=O)c2cccc(-c3ccccc3)n2)cc(OC)c1OC

Standard InChI:  InChI=1S/C21H19NO4/c1-24-18-12-15(13-19(25-2)21(18)26-3)20(23)17-11-7-10-16(22-17)14-8-5-4-6-9-14/h4-13H,1-3H3

Standard InChI Key:  RWOAXYCFOQVYLQ-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: 349.39

Molecular Weight (Monoisotopic): 349.1314

AlogP: 4.01

#Rotatable Bonds: 6

Polar Surface Area: 57.65

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.82

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -0.35

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