ID: ALA3297999

Max Phase: Preclinical

Molecular Formula: C18H21N3O2

Molecular Weight: 311.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(N(c2nc(C)nc3oc(C)cc23)C(C)C)cc1

Standard InChI:  InChI=1S/C18H21N3O2/c1-11(2)21(14-6-8-15(22-5)9-7-14)17-16-10-12(3)23-18(16)20-13(4)19-17/h6-11H,1-5H3

Standard InChI Key:  XCQKFUQOEIHSBV-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: 311.38

Molecular Weight (Monoisotopic): 311.1634

AlogP: 4.39

#Rotatable Bonds: 4

Polar Surface Area: 51.39

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.09

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.71

Np Likeness Score: -0.76

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