ID: ALA3297897

Max Phase: Preclinical

Molecular Formula: C15H15N3O2

Molecular Weight: 269.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Nc2nc(C)nc3oc(C)cc23)cc1

Standard InChI:  InChI=1S/C15H15N3O2/c1-9-8-13-14(16-10(2)17-15(13)20-9)18-11-4-6-12(19-3)7-5-11/h4-8H,1-3H3,(H,16,17,18)

Standard InChI Key:  SFTLZKDAWSMUNG-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: 269.30

Molecular Weight (Monoisotopic): 269.1164

AlogP: 3.59

#Rotatable Bonds: 3

Polar Surface Area: 60.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.51

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -1.07

References

1. Zhang X, Raghavan S, Ihnat M, Thorpe JE, Disch BC, Bastian A, Bailey-Downs LC, Dybdal-Hargreaves NF, Rohena CC, Hamel E, Mooberry SL, Gangjee A..  (2014)  The design and discovery of water soluble 4-substituted-2,6-dimethylfuro[2,3-d]pyrimidines as multitargeted receptor tyrosine kinase inhibitors and microtubule targeting antitumor agents.,  22  (14): [PMID:24890652] [10.1016/j.bmc.2014.04.049]

Source

Source(1):

• Scientific Literature