ID: ALA3660797

Max Phase: Preclinical

Molecular Formula: C30H39N5O3

Molecular Weight: 517.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CC=C(c2cc(C(C)(C)CN3C[C@@H]4OC(C)(C)O[C@@H]4C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1

Standard InChI:  InChI=1S/C30H39N5O3/c1-28(2)11-9-19(10-12-28)22-13-20(7-8-23(22)34-27(36)26-32-15-21(14-31)33-26)29(3,4)18-35-16-24-25(17-35)38-30(5,6)37-24/h7-9,13,15,24-25H,10-12,16-18H2,1-6H3,(H,32,33)(H,34,36)/t24-,25+

Standard InChI Key:  SWFQNHQEKMAWNJ-PLQXJYEYSA-N

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

Properties

Molecular Weight: 517.67

Molecular Weight (Monoisotopic): 517.3053

AlogP: 5.24

#Rotatable Bonds: 6

Polar Surface Area: 103.27

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.79

CX Basic pKa: 7.84

CX LogP: 3.13

CX LogD: 3.37

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.54

Np Likeness Score: -0.10

References

1.  (2014)  Inhibitors of C-FMS kinase, 

2.  (2016)  Inhibitors of c-fms kinase, 

Source

Source(2):

• BindingDB Database
• Patent Bioactivity Data