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

ID: ALA4077939

Chembl Id: CHEMBL4077939

PubChem CID: 137650043

Max Phase: Preclinical

Molecular Formula: C18H16F3N7O

Molecular Weight: 403.37

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H16F3N7O/c1-8-13(16-23-9(2)14-17(29)24-10(3)26-28(14)16)15(27(4)25-8)12-6-5-11(7-22-12)18(19,20)21/h5-7H,1-4H3,(H,24,26,29)

Standard InChI Key:  FJWHNUHUIHXRPG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4077939

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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: 403.37

Molecular Weight (Monoisotopic): 403.1368

AlogP: 2.82

#Rotatable Bonds: 2

Polar Surface Area: 93.76

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.19

CX Basic pKa: 2.47

CX LogP: 0.73

CX LogD: 0.72

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -1.53

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