ID: ALA524872

Max Phase: Preclinical

Molecular Formula: C13H16N2O5

Molecular Weight: 280.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCn1c(=O)c(C)cn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O

Standard InChI:  InChI=1S/C13H16N2O5/c1-3-4-14-12(18)8(2)6-15(13(14)19)11-5-9(17)10(7-16)20-11/h1,6,9-11,16-17H,4-5,7H2,2H3/t9-,10+,11+/m0/s1

Standard InChI Key:  LZHTUGCZNRVCGE-HBNTYKKESA-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: 280.28

Molecular Weight (Monoisotopic): 280.1059

AlogP: -1.41

#Rotatable Bonds: 3

Polar Surface Area: 93.69

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.89

CX Basic pKa:

CX LogP: -0.67

CX LogD: -0.67

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.66

Np Likeness Score: 0.40

References

1. Byun Y, Yan J, Al-Madhoun AS, Johnsamuel J, Yang W, Barth RF, Eriksson S, Tjarks W..  (2005)  Synthesis and biological evaluation of neutral and zwitterionic 3-carboranyl thymidine analogues for boron neutron capture therapy.,  48  (4): [PMID:15715485] [10.1021/jm0491896]

2. Desbouis D, Struthers H, Spiwok V, Küster T, Schibli R..  (2008)  Synthesis, in vitro, and in silico evaluation of organometallic technetium and rhenium thymidine complexes with retained substrate activity toward human thymidine kinase type 1.,  51  (21): [PMID:18837546] [10.1021/jm800530p]

Source

Source(1):

• Scientific Literature