ID: ALA1830231

Max Phase: Preclinical

Molecular Formula: C21H18N2O4S

Molecular Weight: 394.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=O)c2csc(-c3ccc4[nH]ccc4c3)n2)cc(OC)c1OC

Standard InChI:  InChI=1S/C21H18N2O4S/c1-25-17-9-14(10-18(26-2)20(17)27-3)19(24)16-11-28-21(23-16)13-4-5-15-12(8-13)6-7-22-15/h4-11,22H,1-3H3

Standard InChI Key:  AXJOZZUCODVBKN-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: 394.45

Molecular Weight (Monoisotopic): 394.0987

AlogP: 4.55

#Rotatable Bonds: 6

Polar Surface Area: 73.44

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.45

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -0.67

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]

2. Sharma PC, Bansal KK, Sharma A, Sharma D, Deep A..  (2020)  Thiazole-containing compounds as therapeutic targets for cancer therapy.,  188  [PMID:31926469] [10.1016/j.ejmech.2019.112016]

Source

Source(1):

• Scientific Literature