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

ID: ALA3403044

Chembl Id: CHEMBL3403044

PubChem CID: 4771004

Max Phase: Preclinical

Molecular Formula: C17H19BrN6O3

Molecular Weight: 435.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1cc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)c(C(N)=O)n1

Standard InChI:  InChI=1S/C17H19BrN6O3/c1-4-23-8-12(15(22-23)16(19)25)20-17(26)13-6-5-11(27-13)7-24-10(3)14(18)9(2)21-24/h5-6,8H,4,7H2,1-3H3,(H2,19,25)(H,20,26)

Standard InChI Key:  ZIIPBQJCNHJSMA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3403044

   4-[[5-[(4-Bromo-3,5-dimethylpyrazol-1-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: 435.28

Molecular Weight (Monoisotopic): 434.0702

AlogP: 2.47

#Rotatable Bonds: 6

Polar Surface Area: 120.97

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: 2.75

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -2.34

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