ID: ALA1383671

Max Phase: Preclinical

Molecular Formula: C6H6N2O2

Molecular Weight: 138.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1cnccc1C(=O)O

Standard InChI:  InChI=1S/C6H6N2O2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,7H2,(H,9,10)

Standard InChI Key:  FYEQKMAVRYRMBL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 138.13

Molecular Weight (Monoisotopic): 138.0429

AlogP: 0.36

#Rotatable Bonds: 1

Polar Surface Area: 76.21

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.38

CX Basic pKa: 2.65

CX LogP: 0.03

CX LogD: -2.70

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.59

Np Likeness Score: -0.25

References

1. PubChem BioAssay data set, 

2. Katane M, Yamada S, Kawaguchi G, Chinen M, Matsumura M, Ando T, Doi I, Nakayama K, Kaneko Y, Matsuda S, Saitoh Y, Miyamoto T, Sekine M, Yamaotsu N, Hirono S, Homma H..  (2015)  Identification of Novel D-Aspartate Oxidase Inhibitors by in Silico Screening and Their Functional and Structural Characterization in Vitro.,  58  (18): [PMID:26322531] [10.1021/acs.jmedchem.5b00871]

3. Westaway SM, Preston AG, Barker MD, Brown F, Brown JA, Campbell M, Chung CW, Drewes G, Eagle R, Garton N, Gordon L, Haslam C, Hayhow TG, Humphreys PG, Joberty G, Katso R, Kruidenier L, Leveridge M, Pemberton M, Rioja I, Seal GA, Shipley T, Singh O, Suckling CJ, Taylor J, Thomas P, Wilson DM, Lee K, Prinjha RK..  (2016)  Cell Penetrant Inhibitors of the KDM4 and KDM5 Families of Histone Lysine Demethylases. 2. Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives.,  59  (4): [PMID:26771203] [10.1021/acs.jmedchem.5b01538]

4. Westaway SM, Preston AG, Barker MD, Brown F, Brown JA, Campbell M, Chung CW, Diallo H, Douault C, Drewes G, Eagle R, Gordon L, Haslam C, Hayhow TG, Humphreys PG, Joberty G, Katso R, Kruidenier L, Leveridge M, Liddle J, Mosley J, Muelbaier M, Randle R, Rioja I, Rueger A, Seal GA, Sheppard RJ, Singh O, Taylor J, Thomas P, Thomson D, Wilson DM, Lee K, Prinjha RK..  (2016)  Cell Penetrant Inhibitors of the KDM4 and KDM5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-pyridine Carboxylate Derivatives.,  59  (4): [PMID:26771107] [10.1021/acs.jmedchem.5b01537]

5.  (2013)  Heme oxygenase inhibitors, screening methods for heme oxygenase inhibitors and methods of use of heme oxygenase inhibitors for antimicrobial therapy, 

6. Wu Q, Young B, Wang Y, Davidoff AM, Rankovic Z, Yang J..  (2022)  Recent Advances with KDM4 Inhibitors and Potential Applications.,  65  (14.0): [PMID:35838529] [10.1021/acs.jmedchem.2c00680]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data