4-(3-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzamido)-1-ethyl-1H-pyrazole-3-carboxamide

ID: ALA3403035

Chembl Id: CHEMBL3403035

PubChem CID: 19412507

Max Phase: Preclinical

Molecular Formula: C19H22N6O2

Molecular Weight: 366.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1cc(NC(=O)c2cccc(Cn3nc(C)cc3C)c2)c(C(N)=O)n1

Standard InChI:  InChI=1S/C19H22N6O2/c1-4-24-11-16(17(23-24)18(20)26)21-19(27)15-7-5-6-14(9-15)10-25-13(3)8-12(2)22-25/h5-9,11H,4,10H2,1-3H3,(H2,20,26)(H,21,27)

Standard InChI Key:  PORWBKHGJKPIJR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3403035

   4-[[3-[(3,5-Dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxamide

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: 366.43

Molecular Weight (Monoisotopic): 366.1804

AlogP: 2.12

#Rotatable Bonds: 6

Polar Surface Area: 107.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.03

CX Basic pKa: 3.41

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: -2.48

References

1. Yasuda Y, Arakawa T, Nawata Y, Shimada S, Oishi S, Fujii N, Nishimura S, Hattori A, Kakeya H..  (2015)  Design, synthesis, and structure-activity relationships of 1-ethylpyrazole-3-carboxamide compounds as novel hypoxia-inducible factor (HIF)-1 inhibitors.,  23  (8): [PMID:25773014] [10.1016/j.bmc.2015.02.038]

Source

Source(1):

• Scientific Literature