ID: ALA3297898

Max Phase: Preclinical

Molecular Formula: C16H17N3O2

Molecular Weight: 283.33

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H17N3O2/c1-10-9-14-15(17-11(2)18-16(14)21-10)19(3)12-5-7-13(20-4)8-6-12/h5-9H,1-4H3

Standard InChI Key:  KVMLMFRXRZLEGU-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: 283.33

Molecular Weight (Monoisotopic): 283.1321

AlogP: 3.62

#Rotatable Bonds: 3

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: 2.29

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: -0.86

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]

2. Zhang X, Raghavan S, Ihnat M, Hamel E, Zammiello C, Bastian A, Mooberry SL, Gangjee A..  (2015)  The design, synthesis and biological evaluation of conformationally restricted 4-substituted-2,6-dimethylfuro[2,3-d]pyrimidines as multi-targeted receptor tyrosine kinase and microtubule inhibitors as potential antitumor agents.,  23  (10): [PMID:25882519] [10.1016/j.bmc.2015.03.061]

Source

Source(1):

• Scientific Literature