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

ID: ALA2322375

PubChem CID: 71541606

Max Phase: Preclinical

Molecular Formula: C30H30N6O

Molecular Weight: 490.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cccc1-c1nc2cc(N3CCCC3)ncc2[nH]1

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

Standard InChI Key:  WTAKMNNJNRIVIG-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2322375

   4-[1-[2-methyl-3-(6-pyrrolidin-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: 490.61

Molecular Weight (Monoisotopic): 490.2481

AlogP: 5.43

#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: 11.60

CX Basic pKa: 6.09

CX LogP: 5.11

CX LogD: 5.09

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: -1.50

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