ID: ALA3085972

Max Phase: Preclinical

Molecular Formula: C27H35N5O3S

Molecular Weight: 509.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CC=C(c2cc(C(C)(C)CN3CCS(=O)(=O)CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1

Standard InChI:  InChI=1S/C27H35N5O3S/c1-26(2)9-7-19(8-10-26)22-15-20(27(3,4)18-32-11-13-36(34,35)14-12-32)5-6-23(22)31-25(33)24-29-17-21(16-28)30-24/h5-7,15,17H,8-14,18H2,1-4H3,(H,29,30)(H,31,33)

Standard InChI Key:  SREKLVZBGOOWFZ-UHFFFAOYSA-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: 509.68

Molecular Weight (Monoisotopic): 509.2461

AlogP: 4.14

#Rotatable Bonds: 6

Polar Surface Area: 118.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.44

CX Basic pKa: 3.60

CX LogP: 3.63

CX LogD: 3.37

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.60

Np Likeness Score: -0.78

References

1. Illig CR, Manthey CL, Meegalla SK, Wall MJ, Chen J, Wilson KJ, DesJarlais RL, Ballentine SK, Schubert C, Crysler CS, Chen Y, Molloy CJ, Chaikin MA, Donatelli RR, Yurkow E, Zhou Z, Player MR, Tomczuk BE..  (2013)  Enhancement of kinase selectivity in a potent class of arylamide FMS inhibitors.,  23  (23): [PMID:24138939] [10.1016/j.bmcl.2013.09.061]

2.  (2014)  Inhibitors of C-FMS kinase, 

3.  (2015)  Inhibitors of c-fms kinase, 

4.  (2016)  Inhibitors of c-fms kinase, 

Source

Source(3):

• Scientific Literature
• BindingDB Database
• Patent Bioactivity Data