1-methyl-N-(4-(pyrrolidin-1-ylsulfonyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

ID: ALA453063

Chembl Id: CHEMBL453063

PubChem CID: 4397834

Max Phase: Preclinical

Molecular Formula: C16H17F3N4O3S

Molecular Weight: 402.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1

Standard InChI:  InChI=1S/C16H17F3N4O3S/c1-22-13(10-14(21-22)16(17,18)19)15(24)20-11-4-6-12(7-5-11)27(25,26)23-8-2-3-9-23/h4-7,10H,2-3,8-9H2,1H3,(H,20,24)

Standard InChI Key:  GEBLSGPNGXVEHV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA453063

   1-methyl-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-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: 402.40

Molecular Weight (Monoisotopic): 402.0973

AlogP: 2.48

#Rotatable Bonds: 4

Polar Surface Area: 84.30

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.85

Np Likeness Score: -2.30

References

1. Sun A, Yoon JJ, Yin Y, Prussia A, Yang Y, Min J, Plemper RK, Snyder JP..  (2008)  Potent non-nucleoside inhibitors of the measles virus RNA-dependent RNA polymerase complex.,  51  (13): [PMID:18529043] [10.1021/jm701239a]

2. White LK, Yoon JJ, Lee JK, Sun A, Du Y, Fu H, Snyder JP, Plemper RK..  (2007)  Nonnucleoside inhibitor of measles virus RNA-dependent RNA polymerase complex activity.,  51  (7): [PMID:17470652] [10.1128/aac.00289-07]

Source

Source(1):

• Scientific Literature