N3-octyl-1-(beta-D-arabinofuranosyl)thymine

ID: ALA241196

Chembl Id: CHEMBL241196

PubChem CID: 44437452

Max Phase: Preclinical

Molecular Formula: C18H30N2O6

Molecular Weight: 370.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1=O

Standard InChI:  InChI=1S/C18H30N2O6/c1-3-4-5-6-7-8-9-19-16(24)12(2)10-20(18(19)25)17-15(23)14(22)13(11-21)26-17/h10,13-15,17,21-23H,3-9,11H2,1-2H3/t13-,14-,15+,17-/m1/s1

Standard InChI Key:  RLRJEFPGPAMEHB-PNBKFKSVSA-N

Alternative Forms

1. Parent:

   

   ALA241196

   N3-octyl-1-(beta-D-arabinofuranosyl)thymine

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

Calculated Properties

Molecular Weight: 370.45

Molecular Weight (Monoisotopic): 370.2104

AlogP: 0.29

#Rotatable Bonds: 9

Polar Surface Area: 113.92

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.55

CX Basic pKa: ┄

CX LogP: 1.31

CX LogD: 1.31

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: 0.67

References

1. Ciliberti N, Manfredini S, Angusti A, Durini E, Solaroli N, Vertuani S, Buzzoni L, Bonache MC, Ben-Shalom E, Karlsson A, Saada A, Balzarini J..  (2007)  Novel selective human mitochondrial kinase inhibitors: design, synthesis and enzymatic activity.,  15  (8): [PMID:17324575] [10.1016/j.bmc.2007.01.049]

Source

Source(1):

• Scientific Literature