ID: ALA5278619

Max Phase: Preclinical

Molecular Formula: C37H33N7O4

Molecular Weight: 639.72

Representations

Canonical SMILES:  COc1ccc2c(c1)c(CC(=O)Nn1c(N)c(C#N)c(-c3ccccc3)c(C#N)c1=O)c(C)n2C(=O)c1ccc(N2CCCCC2)cc1

Standard InChI:  InChI=1S/C37H33N7O4/c1-23-28(20-33(45)41-44-35(40)30(21-38)34(31(22-39)37(44)47)24-9-5-3-6-10-24)29-19-27(48-2)15-16-32(29)43(23)36(46)25-11-13-26(14-12-25)42-17-7-4-8-18-42/h3,5-6,9-16,19H,4,7-8,17-18,20,40H2,1-2H3,(H,41,45)

Standard InChI Key:  WWGRQDNBWICVDH-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: 639.72

Molecular Weight (Monoisotopic): 639.2594

AlogP: 5.10

#Rotatable Bonds: 7

Polar Surface Area: 159.17

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa: 3.64

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.25

Np Likeness Score: -1.06

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