ID: ALA5276771

Max Phase: Preclinical

Molecular Formula: C18H13N3O3

Molecular Weight: 319.32

Representations

Canonical SMILES:  COc1cccc(/C=c2\c(=O)[nH]n3c(=O)c4ccccc4nc23)c1

Standard InChI:  InChI=1S/C18H13N3O3/c1-24-12-6-4-5-11(9-12)10-14-16-19-15-8-3-2-7-13(15)18(23)21(16)20-17(14)22/h2-10H,1H3,(H,20,22)/b14-10-

Standard InChI Key:  FMODWGAYNUFILH-UVTDQMKNSA-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: 319.32

Molecular Weight (Monoisotopic): 319.0957

AlogP: 1.09

#Rotatable Bonds: 2

Polar Surface Area: 76.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.64

CX Basic pKa: 2.96

CX LogP: 2.20

CX LogD: 2.03

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -0.79

References

1. Meshram MA, Bhise UO, Makhal PN, Kaki VR..  (2021)  Synthetically-tailored and nature-derived dual COX-2/5-LOX inhibitors: Structural aspects and SAR.,  225  [PMID:34479036] [10.1016/j.ejmech.2021.113804]

Source

Source(1):

• Scientific Literature