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

ID: ALA3403042

Chembl Id: CHEMBL3403042

PubChem CID: 35534418

Max Phase: Preclinical

Molecular Formula: C17H19N5O4

Molecular Weight: 357.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1cc(NC(=O)c2ccc(Cc3c(C)noc3C)o2)c(C(N)=O)n1

Standard InChI:  InChI=1S/C17H19N5O4/c1-4-22-8-13(15(20-22)16(18)23)19-17(24)14-6-5-11(25-14)7-12-9(2)21-26-10(12)3/h5-6,8H,4,7H2,1-3H3,(H2,18,23)(H,19,24)

Standard InChI Key:  GOOBHVNXYIZDPH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3403042

   4-[[5-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-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: 357.37

Molecular Weight (Monoisotopic): 357.1437

AlogP: 2.04

#Rotatable Bonds: 6

Polar Surface Area: 129.18

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: 1.65

CX LogP: 1.35

CX LogD: 1.35

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -2.22

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