ID: ALA223522

Max Phase: Preclinical

Molecular Formula: C14H18N2O6

Molecular Weight: 310.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#CCCCO

Standard InChI:  InChI=1S/C14H18N2O6/c17-5-3-1-2-4-9-7-16(14(21)15-13(9)20)12-6-10(19)11(8-18)22-12/h7,10-12,17-19H,1,3,5-6,8H2,(H,15,20,21)/t10-,11+,12+/m0/s1

Standard InChI Key:  MTJSWISCRCFSQT-QJPTWQEYSA-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: 310.31

Molecular Weight (Monoisotopic): 310.1165

AlogP: -1.70

#Rotatable Bonds: 4

Polar Surface Area: 124.78

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.44

CX Basic pKa:

CX LogP: -1.19

CX LogD: -1.20

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.39

Np Likeness Score: 0.99

References

1. De Clercq E, Descamps J, Balzarini J, Giziewicz J, Barr PJ, Robins MJ..  (1983)  Nucleic acid related compounds. 40. Synthesis and biological activities of 5-alkynyluracil nucleosides.,  26  (5): [PMID:6302254] [10.1021/jm00359a008]

2. Helguera AM, Rodríguez-Borges JE, García-Mera X, Fernández F, Cordeiro MN..  (2007)  Probing the anticancer activity of nucleoside analogues: a QSAR model approach using an internally consistent training set.,  50  (7): [PMID:17341060] [10.1021/jm061445m]

Source

Source(1):

• Scientific Literature