N-(5-(4-(4-cyanophenyl)piperidine-1-carbonyl)-2-methylphenyl)-6-(pyrrolidin-1-yl)nicotinamide

ID: ALA2322357

PubChem CID: 69166563

Max Phase: Preclinical

Molecular Formula: C30H31N5O2

Molecular Weight: 493.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(N2CCCC2)nc1

Standard InChI:  InChI=1S/C30H31N5O2/c1-21-4-7-25(30(37)35-16-12-24(13-17-35)23-8-5-22(19-31)6-9-23)18-27(21)33-29(36)26-10-11-28(32-20-26)34-14-2-3-15-34/h4-11,18,20,24H,2-3,12-17H2,1H3,(H,33,36)

Standard InChI Key:  ILBQNLXITFCWDX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 24 16  1  0
 28  2  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2322357

   N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-pyrrolidin-1-ylpyridine-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: 493.61

Molecular Weight (Monoisotopic): 493.2478

AlogP: 5.13

#Rotatable Bonds: 5

Polar Surface Area: 89.33

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.79

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.53

Np Likeness Score: -2.03

References

1. Oslob JD, Johnson RJ, Cai H, Feng SQ, Hu L, Kosaka Y, Lai J, Sivaraja M, Tep S, Yang H, Zaharia CA, Evanchik MJ, McDowell RS..  (2013)  Imidazopyridine-Based Fatty Acid Synthase Inhibitors That Show Anti-HCV Activity and in Vivo Target Modulation.,  4  (1): [PMID:24900571] [10.1021/ml300335r]

Source

Source(1):

• Scientific Literature