US9394289, 8

ID: ALA3979814

PubChem CID: 24874602

Max Phase: Preclinical

Molecular Formula: C29H38N6O2

Molecular Weight: 502.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C2(c3ccc(NC(=O)c4ncc(C#N)[nH]4)c(C4=CCC(C)(C)CC4)c3)CCOCC2)CC1

Standard InChI:  InChI=1S/C29H38N6O2/c1-28(2)8-6-21(7-9-28)24-18-22(4-5-25(24)33-27(36)26-31-20-23(19-30)32-26)29(10-16-37-17-11-29)35-14-12-34(3)13-15-35/h4-6,18,20H,7-17H2,1-3H3,(H,31,32)(H,33,36)

Standard InChI Key:  VKVMJFMNNAMTJR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 17 28  1  0
 28 29  2  0
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 28 30  1  0
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 31 32  1  0
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 33 35  1  0
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 36 37  1  0
 37 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3979814

   5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-1H-imidazole-2-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: 502.66

Molecular Weight (Monoisotopic): 502.3056

AlogP: 4.38

#Rotatable Bonds: 5

Polar Surface Area: 97.28

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.79

CX Basic pKa: 8.23

CX LogP: 1.20

CX LogD: 1.48

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.63

Np Likeness Score: -0.29

References

1.  (2016)  Inhibitors of c-fms kinase, 

Source

Source(1):

• BindingDB Database