ID: ALA5280219

Max Phase: Preclinical

Molecular Formula: C28H24ClN3O5S

Molecular Weight: 550.04

Representations

Canonical SMILES:  COC(=O)c1ccc(NC(=S)NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1

Standard InChI:  InChI=1S/C28H24ClN3O5S/c1-16-22(15-25(33)31-28(38)30-20-10-6-18(7-11-20)27(35)37-3)23-14-21(36-2)12-13-24(23)32(16)26(34)17-4-8-19(29)9-5-17/h4-14H,15H2,1-3H3,(H2,30,31,33,38)

Standard InChI Key:  WJJBVVABDFZQLH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 550.04

Molecular Weight (Monoisotopic): 549.1125

AlogP: 5.14

#Rotatable Bonds: 6

Polar Surface Area: 98.66

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.23

CX Basic pKa:

CX LogP: 5.51

CX LogD: 5.51

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -1.32

References

1. Ahmadi M, Bekeschus S, Weltmann KD, von Woedtke T, Wende K..  (2022)  Non-steroidal anti-inflammatory drugs: recent advances in the use of synthetic COX-2 inhibitors.,  13  (5.0): [PMID:35685617] [10.1039/d1md00280e]

Source

Source(1):

• Scientific Literature