ID: ALA434311

Max Phase: Preclinical

Molecular Formula: C23H26ClFN4O3

Molecular Weight: 460.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCCN1CCOCC1

Standard InChI:  InChI=1S/C23H26ClFN4O3/c1-30-21-13-17-20(14-22(21)32-9-3-2-6-29-7-10-31-11-8-29)26-15-27-23(17)28-19-5-4-16(24)12-18(19)25/h4-5,12-15H,2-3,6-11H2,1H3,(H,26,27,28)

Standard InChI Key:  HFMHGWWJWDMFFN-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: 460.94

Molecular Weight (Monoisotopic): 460.1677

AlogP: 4.67

#Rotatable Bonds: 9

Polar Surface Area: 68.74

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.49

CX LogP: 4.27

CX LogD: 3.92

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -1.65

References

1. Hennequin LF, Thomas AP, Johnstone C, Stokes ES, Plé PA, Lohmann JJ, Ogilvie DJ, Dukes M, Wedge SR, Curwen JO, Kendrew J, Lambert-van der Brempt C..  (1999)  Design and structure-activity relationship of a new class of potent VEGF receptor tyrosine kinase inhibitors.,  42  (26): [PMID:10639280] [10.1021/jm990345w]

Source

Source(1):

• Scientific Literature