1-(2-(6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl)-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-1H-1,2,3-triazole-4-carbonitrile

ID: ALA3115317

Chembl Id: CHEMBL3115317

PubChem CID: 44251632

Max Phase: Preclinical

Molecular Formula: C13H9F2N9O

Molecular Weight: 345.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cn(-c2c[nH]n(-c3cc(N4CC(F)(F)C4)ncn3)c2=O)nn1

Standard InChI:  InChI=1S/C13H9F2N9O/c14-13(15)5-22(6-13)10-1-11(18-7-17-10)24-12(25)9(3-19-24)23-4-8(2-16)20-21-23/h1,3-4,7,19H,5-6H2

Standard InChI Key:  JFIYEJVZMQCXMF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3115317

   1-{2-[6-(3,3-Difluoroazetidin-1-yl)pyrimidin-4-yl]-3-oxo-2,3-dihydro-1H-pyrazol-4-yl}-1H-1,2,3-triazole-4-carbonitrile

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: 345.27

Molecular Weight (Monoisotopic): 345.0898

AlogP: -0.14

#Rotatable Bonds: 3

Polar Surface Area: 121.31

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.20

CX Basic pKa: 4.63

CX LogP: 0.67

CX LogD: -0.20

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -1.51

References

1. Rabinowitz MH..  (2013)  Inhibition of hypoxia-inducible factor prolyl hydroxylase domain oxygen sensors: tricking the body into mounting orchestrated survival and repair responses.,  56  (23): [PMID:23977883] [10.1021/jm400386j]

2.  (2013)  Substituted dihydropyrazolones and their use, 

Source

Source(2):

• Scientific Literature
• BindingDB Database