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

ID: ALA3403034

Chembl Id: CHEMBL3403034

PubChem CID: 118729528

Max Phase: Preclinical

Molecular Formula: C17H20N6O2S

Molecular Weight: 372.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1cc(NC(=O)c2ccc(Cn3nc(C)cc3C)s2)c(C(N)=O)n1

Standard InChI:  InChI=1S/C17H20N6O2S/c1-4-22-9-13(15(21-22)16(18)24)19-17(25)14-6-5-12(26-14)8-23-11(3)7-10(2)20-23/h5-7,9H,4,8H2,1-3H3,(H2,18,24)(H,19,25)

Standard InChI Key:  YXBQNFFNFQZPRC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3403034

   ---

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: 372.45

Molecular Weight (Monoisotopic): 372.1368

AlogP: 2.18

#Rotatable Bonds: 6

Polar Surface Area: 107.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.02

CX Basic pKa: 3.38

CX LogP: 2.26

CX LogD: 2.26

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -2.69

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