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

ID: ALA3403036

Chembl Id: CHEMBL3403036

Cas Number: 1684425-68-0

PubChem CID: 19467838

Max Phase: Preclinical

Molecular Formula: C18H22N6O3

Molecular Weight: 370.41

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H22N6O3/c1-5-23-10-14(16(22-23)18(26)19-4)20-17(25)15-7-6-13(27-15)9-24-12(3)8-11(2)21-24/h6-8,10H,5,9H2,1-4H3,(H,19,26)(H,20,25)

Standard InChI Key:  VXPYRJPHECESIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3403036

   1H-Pyrazole-3-carboxamide, 4-[[[5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furanyl]carbonyl]amino]-1-ethyl-N-methyl-

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: 370.41

Molecular Weight (Monoisotopic): 370.1753

AlogP: 1.97

#Rotatable Bonds: 6

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: 13.29

CX Basic pKa: 3.34

CX LogP: 1.42

CX LogD: 1.42

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: -2.45

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