4-(5-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)furan-2-carboxamido)-1H-pyrazole-3-carboxamide

ID: ALA3403038

Chembl Id: CHEMBL3403038

PubChem CID: 118729530

Max Phase: Preclinical

Molecular Formula: C15H16N6O3

Molecular Weight: 328.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)n(Cc2ccc(C(=O)Nc3c[nH]nc3C(N)=O)o2)n1

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

Standard InChI Key:  QCAJCHGXIWFPAP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3403038

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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: 328.33

Molecular Weight (Monoisotopic): 328.1284

AlogP: 1.22

#Rotatable Bonds: 5

Polar Surface Area: 131.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.79

CX Basic pKa: 3.34

CX LogP: 0.72

CX LogD: 0.72

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.65

Np Likeness Score: -2.59

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