N-(thiophen-2-ylmethyl)-1-(3-(trifluoromethyl)benzyl)-1H-indazole-3-carboxamide

ID: ALA2216776

Chembl Id: CHEMBL2216776

PubChem CID: 66857424

Max Phase: Preclinical

Molecular Formula: C21H16F3N3OS

Molecular Weight: 415.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCc1cccs1)c1nn(Cc2cccc(C(F)(F)F)c2)c2ccccc12

Standard InChI:  InChI=1S/C21H16F3N3OS/c22-21(23,24)15-6-3-5-14(11-15)13-27-18-9-2-1-8-17(18)19(26-27)20(28)25-12-16-7-4-10-29-16/h1-11H,12-13H2,(H,25,28)

Standard InChI Key:  QWCISSBITHUYGR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2216776

   N-(thiophen-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indazole-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: 415.44

Molecular Weight (Monoisotopic): 415.0966

AlogP: 5.09

#Rotatable Bonds: 5

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.12

CX LogD: 5.12

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -2.45

References

1. Ceccarelli SM, Chomienne O, Gubler M, Arduini A..  (2011)  Carnitine palmitoyltransferase (CPT) modulators: a medicinal chemistry perspective on 35 years of research.,  54  (9): [PMID:21504156] [10.1021/jm100809g]

Source

Source(1):

• Scientific Literature