4-(1-(3-(6-(3-hydroxyazetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl)-4-methylbenzoyl)piperidin-4-yl)benzonitrile

ID: ALA2322366

PubChem CID: 70872230

Max Phase: Preclinical

Molecular Formula: C29H28N6O2

Molecular Weight: 492.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2cc(N3CC(O)C3)ncc2[nH]1

Standard InChI:  InChI=1S/C29H28N6O2/c1-18-2-5-22(29(37)34-10-8-21(9-11-34)20-6-3-19(14-30)4-7-20)12-24(18)28-32-25-13-27(31-15-26(25)33-28)35-16-23(36)17-35/h2-7,12-13,15,21,23,36H,8-11,16-17H2,1H3,(H,32,33)

Standard InChI Key:  QSWWKRBOCUUOTP-UHFFFAOYSA-N

Molfile:  

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  1  2  1  0
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  5 22  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2322366

   4-[1-[3-[6-(3-hydroxyazetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylbenzoyl]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: 492.58

Molecular Weight (Monoisotopic): 492.2274

AlogP: 4.01

#Rotatable Bonds: 4

Polar Surface Area: 109.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.58

CX Basic pKa: 6.04

CX LogP: 3.91

CX LogD: 3.89

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.45

Np Likeness Score: -1.39

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