ID: ALA4228076

Max Phase: Preclinical

Molecular Formula: C14H9ClN6O

Molecular Weight: 312.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3cccc(Cl)c3)cnn12

Standard InChI:  InChI=1S/C14H9ClN6O/c15-9-3-1-2-8(6-9)10-7-17-21-13(10)20-19-12(14(21)22)11-4-5-16-18-11/h1-7,20H,(H,16,18)

Standard InChI Key:  SHLOJIAVGWLXBH-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: 312.72

Molecular Weight (Monoisotopic): 312.0526

AlogP: 2.13

#Rotatable Bonds: 2

Polar Surface Area: 91.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.29

CX Basic pKa: 0.91

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.59

Np Likeness Score: -1.73

References

1. Guerrini G, Ciciani G, Daniele S, Martini C, Costagli C, Guarino C, Selleri S..  (2018)  A new class of pyrazolo[5,1-c][1,2,4]triazines as γ-aminobutyric type A (GABAA) receptor subtype ligand: synthesis and pharmacological evaluation.,  26  (9): [PMID:29650463] [10.1016/j.bmc.2018.04.011]

Source

Source(1):

• Scientific Literature