7-(3-(Hydroxymethyl)-1-methyl-5-(5-(trifluoromethyl)pyridin-2-yl)-1H-pyrazol-4-yl)-2,5-dimethylimidazo[5,1-f][1,2,4]triazin-4(3H)-one

ID: ALA4065950

Chembl Id: CHEMBL4065950

PubChem CID: 137631679

Max Phase: Preclinical

Molecular Formula: C18H14F3N7O2

Molecular Weight: 417.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn2c(-c3c(C=O)nn(C)c3-c3ccc(C(F)(F)F)cn3)nc(C)c2c(=O)[nH]1

Standard InChI:  InChI=1S/C18H14F3N7O2/c1-8-14-17(30)24-9(2)25-28(14)16(23-8)13-12(7-29)26-27(3)15(13)11-5-4-10(6-22-11)18(19,20)21/h4-7H,1-3H3,(H,24,25,30)

Standard InChI Key:  OMACRJBUGFNPNY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4065950

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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: 417.35

Molecular Weight (Monoisotopic): 417.1161

AlogP: 2.33

#Rotatable Bonds: 3

Polar Surface Area: 110.83

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.19

CX Basic pKa: 2.24

CX LogP: 0.98

CX LogD: 0.98

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -1.23

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