4-(5-((1H-Pyrazol-1-yl)methyl)furan-2-carboxamido)-1-ethyl-1H-pyrazole-3-carboxamide

ID: ALA3403041

Chembl Id: CHEMBL3403041

PubChem CID: 19412490

Max Phase: Preclinical

Molecular Formula: C15H16N6O3

Molecular Weight: 328.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1cc(NC(=O)c2ccc(Cn3cccn3)o2)c(C(N)=O)n1

Standard InChI:  InChI=1S/C15H16N6O3/c1-2-20-9-11(13(19-20)14(16)22)18-15(23)12-5-4-10(24-12)8-21-7-3-6-17-21/h3-7,9H,2,8H2,1H3,(H2,16,22)(H,18,23)

Standard InChI Key:  WLHWNPOJBHDSFT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3403041

   1-Ethyl-4-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]pyrazole-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: 328.33

Molecular Weight (Monoisotopic): 328.1284

AlogP: 1.09

#Rotatable Bonds: 6

Polar Surface Area: 120.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.99

CX Basic pKa: 2.00

CX LogP: 0.87

CX LogD: 0.87

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -2.64

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