ID: ALA223209

Max Phase: Preclinical

Molecular Formula: C15H20N2O5

Molecular Weight: 308.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C15H20N2O5/c1-15(2,3)5-4-9-7-17(14(21)16-13(9)20)12-6-10(19)11(8-18)22-12/h7,10-12,18-19H,6,8H2,1-3H3,(H,16,20,21)/t10-,11+,12+/m0/s1

Standard InChI Key:  KMHRCSGUICDEBP-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: 308.33

Molecular Weight (Monoisotopic): 308.1372

AlogP: -0.43

#Rotatable Bonds: 2

Polar Surface Area: 104.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.44

CX Basic pKa:

CX LogP: 0.39

CX LogD: 0.38

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: 0.73

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