ID: ALA5203489

Max Phase: Preclinical

Molecular Formula: C9H10N2O2

Molecular Weight: 178.19

Representations

Canonical SMILES:  NC1Cc2ccccc2N(O)C1=O

Standard InChI:  InChI=1S/C9H10N2O2/c10-7-5-6-3-1-2-4-8(6)11(13)9(7)12/h1-4,7,13H,5,10H2

Standard InChI Key:  HYTRYTZFJVVZAF-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: 178.19

Molecular Weight (Monoisotopic): 178.0742

AlogP: 0.29

#Rotatable Bonds: 0

Polar Surface Area: 66.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.50

CX Basic pKa: 7.39

CX LogP: -0.15

CX LogD: -0.27

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.56

Np Likeness Score: 0.30

References

1. Wu Q, Sun Z, Chen Z, Liu J, Ding H, Luo C, Wang M, Du D..  (2022)  The discovery of a non-competitive GOT1 inhibitor, hydralazine hydrochloride, via a coupling reaction-based high-throughput screening assay.,  73  [PMID:35820623] [10.1016/j.bmcl.2022.128883]

Source

Source(1):

• Scientific Literature