5-(5-(Cyclopentylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]-pyrazin-3-yl)-7-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one

ID: ALA4069698

Chembl Id: CHEMBL4069698

PubChem CID: 137639195

Max Phase: Preclinical

Molecular Formula: C18H23N7O

Molecular Weight: 353.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(-c2cnn3c2CN(CC2CCCC2)CC3)c2c(=O)[nH]cnn12

Standard InChI:  InChI=1S/C18H23N7O/c1-12-22-16(17-18(26)19-11-21-25(12)17)14-8-20-24-7-6-23(10-15(14)24)9-13-4-2-3-5-13/h8,11,13H,2-7,9-10H2,1H3,(H,19,21,26)

Standard InChI Key:  DSOXKWULPMAHIL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4069698

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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

Calculated Properties

Molecular Weight: 353.43

Molecular Weight (Monoisotopic): 353.1964

AlogP: 1.60

#Rotatable Bonds: 3

Polar Surface Area: 84.11

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.35

CX Basic pKa: 7.51

CX LogP: 0.15

CX LogD: -0.07

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -0.93

References

1. Obach RS, Walker GS, Sharma R, Jenkinson S, Tran TP, Stepan AF..  (2018)  Lead Diversification at the Nanomole Scale Using Liver Microsomes and Quantitative Nuclear Magnetic Resonance Spectroscopy: Application to Phosphodiesterase 2 Inhibitors.,  61  (8): [PMID:29601185] [10.1021/acs.jmedchem.8b00116]

Source

Source(1):

• Scientific Literature