ID: ALA2425158

Max Phase: Preclinical

Molecular Formula: C26H27N5O

Molecular Weight: 425.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccncc3)cc2)cc1

Standard InChI:  InChI=1S/C26H27N5O/c1-18-5-11-22(12-6-18)31-24(17-23(30-31)26(2,3)4)29-25(32)28-21-9-7-19(8-10-21)20-13-15-27-16-14-20/h5-17H,1-4H3,(H2,28,29,32)

Standard InChI Key:  FDJZQQFTZNUNEI-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: 425.54

Molecular Weight (Monoisotopic): 425.2216

AlogP: 6.18

#Rotatable Bonds: 4

Polar Surface Area: 71.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.37

CX Basic pKa: 5.10

CX LogP: 6.17

CX LogD: 6.17

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -1.70

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