ID: ALA4239716

Max Phase: Preclinical

Molecular Formula: C15H15N3OS

Molecular Weight: 285.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1ccc(N(C)c2ncnc3occ(C)c23)cc1

Standard InChI:  InChI=1S/C15H15N3OS/c1-10-8-19-15-13(10)14(16-9-17-15)18(2)11-4-6-12(20-3)7-5-11/h4-9H,1-3H3

Standard InChI Key:  XGNXYCZBBNAIIL-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: 285.37

Molecular Weight (Monoisotopic): 285.0936

AlogP: 4.02

#Rotatable Bonds: 3

Polar Surface Area: 42.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.79

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: -0.98

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