ID: ALA5178011

Max Phase: Preclinical

Molecular Formula: C14H10N2O2

Molecular Weight: 238.25

Representations

Canonical SMILES:  O=C(Nc1ccccc1)c1noc2ccccc12

Standard InChI:  InChI=1S/C14H10N2O2/c17-14(15-10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)18-16-13/h1-9H,(H,15,17)

Standard InChI Key:  UQDFAESAWVFGRX-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: 238.25

Molecular Weight (Monoisotopic): 238.0742

AlogP: 3.08

#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:

CX Basic pKa:

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: -1.55

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