US9394289, 10

ID: ALA3980890

PubChem CID: 24874604

Max Phase: Preclinical

Molecular Formula: C30H38N6O4

Molecular Weight: 546.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CC=C(c2cc(C3(N4CCN(CC(=O)O)CC4)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1

Standard InChI:  InChI=1S/C30H38N6O4/c1-29(2)7-5-21(6-8-29)24-17-22(3-4-25(24)34-28(39)27-32-19-23(18-31)33-27)30(9-15-40-16-10-30)36-13-11-35(12-14-36)20-26(37)38/h3-5,17,19H,6-16,20H2,1-2H3,(H,32,33)(H,34,39)(H,37,38)

Standard InChI Key:  YSKUMQMCJFHKJG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  9 10  2  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 25 31  1  0
 31 32  1  0
 32 33  1  0
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 34 35  1  0
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 36 37  2  0
 36 38  1  0
 34 39  1  0
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 40 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3980890

   2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid

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: 546.67

Molecular Weight (Monoisotopic): 546.2955

AlogP: 3.84

#Rotatable Bonds: 7

Polar Surface Area: 134.58

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.73

CX Basic pKa: 8.32

CX LogP: -0.10

CX LogD: -0.91

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.48

Np Likeness Score: -0.39

References

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

Source

Source(1):

• BindingDB Database