ID: ALA4250273

Max Phase: Preclinical

Molecular Formula: C17H19N3O2

Molecular Weight: 297.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(N(c2ncnc3occ(C)c23)C(C)C)cc1

Standard InChI:  InChI=1S/C17H19N3O2/c1-11(2)20(13-5-7-14(21-4)8-6-13)16-15-12(3)9-22-17(15)19-10-18-16/h5-11H,1-4H3

Standard InChI Key:  WXUQFXPVDDHAIZ-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: 297.36

Molecular Weight (Monoisotopic): 297.1477

AlogP: 4.09

#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: 1.69

CX LogP: 3.96

CX LogD: 3.96

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: -0.47

References

1. Devambatla RKV, Choudhary S, Ihnat M, Hamel E, Mooberry SL, Gangjee A..  (2018)  Design, synthesis and preclinical evaluation of 5-methyl-N4-aryl-furo[2,3-d]pyrimidines as single agents with combination chemotherapy potential.,  28  (18): [PMID:30098869] [10.1016/j.bmcl.2018.07.039]

2. Devambatla RK, Namjoshi OA, Choudhary S, Hamel E, Shaffer CV, Rohena CC, Mooberry SL, Gangjee A..  (2016)  Design, Synthesis, and Preclinical Evaluation of 4-Substituted-5-methyl-furo[2,3-d]pyrimidines as Microtubule Targeting Agents That Are Effective against Multidrug Resistant Cancer Cells.,  59  (12): [PMID:27213719] [10.1021/acs.jmedchem.6b00237]

Source

Source(1):

• Scientific Literature