ID: ALA5282951

Max Phase: Preclinical

Molecular Formula: C29H26ClN3O5S

Molecular Weight: 564.06

Representations

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

Standard InChI:  InChI=1S/C29H26ClN3O5S/c1-4-38-28(36)19-7-11-21(12-8-19)31-29(39)32-26(34)16-23-17(2)33(25-14-13-22(37-3)15-24(23)25)27(35)18-5-9-20(30)10-6-18/h5-15H,4,16H2,1-3H3,(H2,31,32,34,39)

Standard InChI Key:  CNWMVFFPTJIZQZ-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: 564.06

Molecular Weight (Monoisotopic): 563.1282

AlogP: 5.53

#Rotatable Bonds: 7

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: 5.87

CX LogD: 5.86

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -1.33

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