ID: ALA2425160

Max Phase: Preclinical

Molecular Formula: C27H29N5O2

Molecular Weight: 455.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)cn1

Standard InChI:  InChI=1S/C27H29N5O2/c1-18-6-13-22(14-7-18)32-24(16-23(31-32)27(2,3)4)30-26(33)29-21-11-8-19(9-12-21)20-10-15-25(34-5)28-17-20/h6-17H,1-5H3,(H2,29,30,33)

Standard InChI Key:  SXSHRCRPTWSWQT-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: 455.56

Molecular Weight (Monoisotopic): 455.2321

AlogP: 6.19

#Rotatable Bonds: 5

Polar Surface Area: 81.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.36

CX Basic pKa: 2.59

CX LogP: 6.60

CX LogD: 6.60

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -1.90

References

1. Grädler U, Bomke J, Musil D, Dresing V, Lehmann M, Hölzemann G, Greiner H, Esdar C, Krier M, Heinrich T..  (2013)  Fragment-based discovery of focal adhesion kinase inhibitors.,  23  (19): [PMID:23973211] [10.1016/j.bmcl.2013.07.050]

Source

Source(1):

• Scientific Literature