5-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)-N-(4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)furan-2-carboxamide

ID: ALA3403040

Chembl Id: CHEMBL3403040

PubChem CID: 118729531

Max Phase: Preclinical

Molecular Formula: C17H18N6O3

Molecular Weight: 354.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)n(Cc2ccc(C(=O)Nc3cnn4c3C(=O)NCC4)o2)n1

Standard InChI:  InChI=1S/C17H18N6O3/c1-10-7-11(2)23(21-10)9-12-3-4-14(26-12)16(24)20-13-8-19-22-6-5-18-17(25)15(13)22/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,25)(H,20,24)

Standard InChI Key:  ABZIMDAFJLNFSO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3403040

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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: 354.37

Molecular Weight (Monoisotopic): 354.1440

AlogP: 1.33

#Rotatable Bonds: 4

Polar Surface Area: 106.98

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.59

CX Basic pKa: 3.34

CX LogP: 0.43

CX LogD: 0.43

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: -2.21

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