ID: ALA5287481

Max Phase: Preclinical

Molecular Formula: C26H26N2O5

Molecular Weight: 446.50

Representations

Canonical SMILES:  COc1ccc2cc([C@H](C)C(=O)N[C@@H](C)C(=O)N/C(=C\c3ccccc3)C(=O)O)ccc2c1

Standard InChI:  InChI=1S/C26H26N2O5/c1-16(19-9-10-21-15-22(33-3)12-11-20(21)14-19)24(29)27-17(2)25(30)28-23(26(31)32)13-18-7-5-4-6-8-18/h4-17H,1-3H3,(H,27,29)(H,28,30)(H,31,32)/b23-13-/t16-,17-/m0/s1

Standard InChI Key:  DXXSILALZMDHAM-ZQBKUBQBSA-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: 446.50

Molecular Weight (Monoisotopic): 446.1842

AlogP: 3.70

#Rotatable Bonds: 8

Polar Surface Area: 104.73

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.64

CX Basic pKa:

CX LogP: 3.47

CX LogD: 0.14

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: -0.46

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