ID: ALA184274

Max Phase: Preclinical

Molecular Formula: C28H23N5O3

Molecular Weight: 477.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(NC(=O)Nc2ccc(-c3ccc(NC(=O)c4cccnc4)c4c3CNC4=O)cc2)c1

Standard InChI:  InChI=1S/C28H23N5O3/c1-17-4-2-6-21(14-17)32-28(36)31-20-9-7-18(8-10-20)22-11-12-24(25-23(22)16-30-27(25)35)33-26(34)19-5-3-13-29-15-19/h2-15H,16H2,1H3,(H,30,35)(H,33,34)(H2,31,32,36)

Standard InChI Key:  WJRNKVIXFNDUOA-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: 477.52

Molecular Weight (Monoisotopic): 477.1801

AlogP: 5.20

#Rotatable Bonds: 5

Polar Surface Area: 112.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.51

CX Basic pKa: 3.51

CX LogP: 4.63

CX LogD: 4.63

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -1.04

References

1. Curtin ML, Frey RR, Heyman HR, Sarris KA, Steinman DH, Holmes JH, Bousquet PF, Cunha GA, Moskey MD, Ahmed AA, Pease LJ, Glaser KB, Stewart KD, Davidsen SK, Michaelides MR..  (2004)  Isoindolinone ureas: a novel class of KDR kinase inhibitors.,  14  (17): [PMID:15357981] [10.1016/j.bmcl.2004.06.041]

Source

Source(1):

• Scientific Literature