ID: ALA2425157

Max Phase: Preclinical

Molecular Formula: C26H28N6O

Molecular Weight: 440.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(N)nc3)cc2)cc1

Standard InChI:  InChI=1S/C26H28N6O/c1-17-5-12-21(13-6-17)32-24(15-22(31-32)26(2,3)4)30-25(33)29-20-10-7-18(8-11-20)19-9-14-23(27)28-16-19/h5-16H,1-4H3,(H2,27,28)(H2,29,30,33)

Standard InChI Key:  LRUCJVKBTVPLFN-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: 440.55

Molecular Weight (Monoisotopic): 440.2325

AlogP: 5.77

#Rotatable Bonds: 4

Polar Surface Area: 97.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.36

CX Basic pKa: 6.34

CX LogP: 5.93

CX LogD: 5.90

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -1.44

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