4-(1-(5-(4-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl)piperidin-4-yl)benzonitrile

ID: ALA2322365

PubChem CID: 70872278

Max Phase: Preclinical

Molecular Formula: C30H30N6O

Molecular Weight: 490.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(-c2nc3ccnc(N4CCC4)c3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1

Standard InChI:  InChI=1S/C30H30N6O/c1-19-16-20(2)25(30(37)36-14-9-23(10-15-36)22-6-4-21(18-31)5-7-22)17-24(19)28-33-26-8-11-32-29(27(26)34-28)35-12-3-13-35/h4-8,11,16-17,23H,3,9-10,12-15H2,1-2H3,(H,33,34)

Standard InChI Key:  HMWFGDOEQQBZFP-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2322365

   4-[1-[5-[4-(azetidin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2,4-dimethylbenzoyl]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: 490.61

Molecular Weight (Monoisotopic): 490.2481

AlogP: 5.34

#Rotatable Bonds: 4

Polar Surface Area: 88.91

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.19

CX Basic pKa: 6.47

CX LogP: 5.11

CX LogD: 5.06

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.42

Np Likeness Score: -1.36

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