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

ID: ALA4085864

Chembl Id: CHEMBL4085864

PubChem CID: 137644548

Max Phase: Preclinical

Molecular Formula: C18H23N7O2

Molecular Weight: 369.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(-c2cnn3c2CN(CC2CCCC2O)CC3)c2c(=O)[nH]cnn12

Standard InChI:  InChI=1S/C18H23N7O2/c1-11-22-16(17-18(27)19-10-21-25(11)17)13-7-20-24-6-5-23(9-14(13)24)8-12-3-2-4-15(12)26/h7,10,12,15,26H,2-6,8-9H2,1H3,(H,19,21,27)

Standard InChI Key:  OTGWXKUTFIPMEB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4085864

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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: 369.43

Molecular Weight (Monoisotopic): 369.1913

AlogP: 0.57

#Rotatable Bonds: 3

Polar Surface Area: 104.34

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.34

CX Basic pKa: 7.18

CX LogP: -1.05

CX LogD: -1.26

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: -0.42

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]

2. 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