4-(1-(2,4-dimethyl-5-(6-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl)piperidin-4-yl)benzonitrile

ID: ALA2322368

PubChem CID: 68288172

Max Phase: Preclinical

Molecular Formula: C32H35N7O

Molecular Weight: 533.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(-c2nc3cc(N4CCN(C)CC4)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1

Standard InChI:  InChI=1S/C32H35N7O/c1-21-16-22(2)27(32(40)39-10-8-25(9-11-39)24-6-4-23(19-33)5-7-24)17-26(21)31-35-28-18-30(34-20-29(28)36-31)38-14-12-37(3)13-15-38/h4-7,16-18,20,25H,8-15H2,1-3H3,(H,35,36)

Standard InChI Key:  ZQALFTKLHBJFCJ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2322368

   4-[1-[2,4-dimethyl-5-[6-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile

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: 533.68

Molecular Weight (Monoisotopic): 533.2903

AlogP: 4.89

#Rotatable Bonds: 4

Polar Surface Area: 92.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.64

CX Basic pKa: 7.63

CX LogP: 5.07

CX LogD: 4.64

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.40

Np Likeness Score: -1.52

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]

2.  (2014)  Heterocyclic modulators of lipid synthesis, 

Source

Source(2):

• Scientific Literature
• BindingDB Database