ID: ALA4855030

Max Phase: Preclinical

Molecular Formula: C14H12N8

Molecular Weight: 292.31

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1cc(Cc2ccn(-c3ccccn3)n2)c2nn[nH]c2n1

Standard InChI:  InChI=1S/C14H12N8/c15-11-8-9(13-14(17-11)19-21-18-13)7-10-4-6-22(20-10)12-3-1-2-5-16-12/h1-6,8H,7H2,(H3,15,17,18,19,21)

Standard InChI Key:  JNZFHVVQTAJYFF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 292.31

Molecular Weight (Monoisotopic): 292.1185

AlogP: 1.11

#Rotatable Bonds: 3

Polar Surface Area: 111.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.35

CX Basic pKa: 1.92

CX LogP: 1.64

CX LogD: 1.60

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.58

Np Likeness Score: -1.65

References

1. Hu CH, Neissel Valente MW, Halpern OS, Jusuf S, Khan JA, Locke GA, Duke GJ, Liu X, Duclos FJ, Wexler RR, Kick EK, Smallheer JM..  (2021)  Small molecule and macrocyclic pyrazole derived inhibitors of myeloperoxidase (MPO).,  42  [PMID:33811992] [10.1016/j.bmcl.2021.128010]

Source

Source(1):

• Scientific Literature