ID: ALA258046

Max Phase: Preclinical

Molecular Formula: C26H28F2N8O3

Molecular Weight: 538.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1c(-c2nnc(OC3CCNCC3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12

Standard InChI:  InChI=1S/C26H28F2N8O3/c1-13(2)21-17(25-34-35-26(39-25)38-15-5-7-29-8-6-15)11-36-22(21)23(30-12-31-36)33-20-9-16(18(27)10-19(20)28)24(37)32-14-3-4-14/h9-15,29H,3-8H2,1-2H3,(H,32,37)(H,30,31,33)

Standard InChI Key:  AIAKFZWQGGMPFJ-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: 538.56

Molecular Weight (Monoisotopic): 538.2252

AlogP: 3.95

#Rotatable Bonds: 8

Polar Surface Area: 131.50

Molecular Species: BASE

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.58

CX Basic pKa: 9.82

CX LogP: 3.08

CX LogD: 0.72

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: -1.18

References

1. Cai ZW, Wei D, Borzilleri RM, Qian L, Kamath A, Mortillo S, Wautlet B, Henley BJ, Jeyaseelan R, Tokarski J, Hunt JT, Bhide RS, Fargnoli J, Lombardo LJ..  (2008)  Synthesis, SAR, and Evaluation of 4-[2,4-Difluoro-5-(cyclopropylcarbamoyl)phenylamino]pyrrolo[2,1-f][1,2,4]triazine-based VEGFR-2 kinase inhibitors.,  18  (4): [PMID:18221875] [10.1016/j.bmcl.2008.01.012]

Source

Source(1):

• Scientific Literature