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

ID: ALA3403037

Chembl Id: CHEMBL3403037

PubChem CID: 118729529

Max Phase: Preclinical

Molecular Formula: C19H24N6O3

Molecular Weight: 384.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1cc(NC(=O)c2ccc(Cn3nc(C)cc3C)o2)c(C(=O)N(C)C)n1

Standard InChI:  InChI=1S/C19H24N6O3/c1-6-24-11-15(17(22-24)19(27)23(4)5)20-18(26)16-8-7-14(28-16)10-25-13(3)9-12(2)21-25/h7-9,11H,6,10H2,1-5H3,(H,20,26)

Standard InChI Key:  CFBNOHGPNQJJGK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3403037

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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: 384.44

Molecular Weight (Monoisotopic): 384.1910

AlogP: 2.31

#Rotatable Bonds: 6

Polar Surface Area: 98.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.98

CX Basic pKa: 3.34

CX LogP: 1.65

CX LogD: 1.65

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.70

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