ID: ALA5192165

Max Phase: Preclinical

Molecular Formula: C18H12N2O2

Molecular Weight: 288.31

Representations

Canonical SMILES:  O=C(Nc1ccc2ccccc2c1)c1noc2ccccc12

Standard InChI:  InChI=1S/C18H12N2O2/c21-18(17-15-7-3-4-8-16(15)22-20-17)19-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,(H,19,21)

Standard InChI Key:  UNJBAUBRUCUYNQ-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: 288.31

Molecular Weight (Monoisotopic): 288.0899

AlogP: 4.23

#Rotatable Bonds: 2

Polar Surface Area: 55.13

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.89

CX Basic pKa:

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.60

Np Likeness Score: -1.37

References

1. Xue Z, Li H, Xie W, Xu Y, Zhou L, Qu ZB..  (2022)  Benzo[d]isoxazole Derivatives as Hypoxia-Inducible Factor (HIF)-1α Inhibitors.,  13  (12.0): [PMID:36518694] [10.1021/acsmedchemlett.2c00308]

Source

Source(1):

• Scientific Literature