ID: ALA5275709

Max Phase: Preclinical

Molecular Formula: C32H21ClN4O3S2

Molecular Weight: 609.13

Representations

Canonical SMILES:  Nc1c(C(=O)N/N=C/c2ccc(C(=O)Oc3ccccc3)cc2)sc2nc(-c3ccc(Cl)cc3)cc(-c3cccs3)c12

Standard InChI:  InChI=1S/C32H21ClN4O3S2/c33-22-14-12-20(13-15-22)25-17-24(26-7-4-16-41-26)27-28(34)29(42-31(27)36-25)30(38)37-35-18-19-8-10-21(11-9-19)32(39)40-23-5-2-1-3-6-23/h1-18H,34H2,(H,37,38)/b35-18+

Standard InChI Key:  TTZICBNUTQRYAS-MWBNBJEGSA-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: 609.13

Molecular Weight (Monoisotopic): 608.0744

AlogP: 7.91

#Rotatable Bonds: 7

Polar Surface Area: 106.67

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.51

CX Basic pKa: 1.40

CX LogP: 8.67

CX LogD: 8.67

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.08

Np Likeness Score: -1.81

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