US9394289, 94

ID: ALA4112693

PubChem CID: 129012567

Max Phase: Preclinical

Molecular Formula: C29H33N5O2

Molecular Weight: 483.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CC=C(c2cc(C3(C#N)C[C@@]4(C)CC[C@](C)(C3)O4)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1

Standard InChI:  InChI=1S/C29H33N5O2/c1-26(2)9-7-19(8-10-26)22-13-20(29(18-31)16-27(3)11-12-28(4,17-29)36-27)5-6-23(22)34-25(35)24-32-15-21(14-30)33-24/h5-7,13,15H,8-12,16-17H2,1-4H3,(H,32,33)(H,34,35)/t27-,28-/m1/s1

Standard InChI Key:  QIMOBKDZNGIPRY-VSGBNLITSA-N

Molfile:  

     RDKit          2D

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 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 31 33  1  0
 33 25  1  0
 31 34  1  0
 34 27  1  0
 25 35  1  0
 35 36  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4112693

   ---

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: 483.62

Molecular Weight (Monoisotopic): 483.2634

AlogP: 6.01

#Rotatable Bonds: 4

Polar Surface Area: 114.59

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.44

CX Basic pKa: ┄

CX LogP: 5.06

CX LogD: 4.79

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.55

Np Likeness Score: 0.12

References

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

Source

Source(1):

• BindingDB Database