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

ID: ALA4074575

Chembl Id: CHEMBL4074575

PubChem CID: 137649656

Max Phase: Preclinical

Molecular Formula: C18H16F3N7O3

Molecular Weight: 435.37

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H16F3N7O3/c1-8-23-17(31)15-12(7-30)24-16(28(15)25-8)13-11(6-29)26-27(2)14(13)10-4-3-9(5-22-10)18(19,20)21/h3-5,29-30H,6-7H2,1-2H3,(H,23,25,31)

Standard InChI Key:  QMRGQFGBWBMUOF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4074575

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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: 435.37

Molecular Weight (Monoisotopic): 435.1267

AlogP: 1.19

#Rotatable Bonds: 4

Polar Surface Area: 134.22

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.97

CX Basic pKa: 2.26

CX LogP: -0.91

CX LogD: -0.92

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.12

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