ID: ALA611297

Max Phase: Preclinical

Molecular Formula: C11H12N2O6

Molecular Weight: 268.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#Cc1cn(C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C11H12N2O6/c1-2-5-3-13(11(18)12-9(5)17)10-8(16)7(15)6(4-14)19-10/h1,3,6-8,10,14-16H,4H2,(H,12,17,18)/t6-,7-,8+,10?/m1/s1

Standard InChI Key:  QCWBIPKYTBFWHH-UUBZBTQISA-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: 268.23

Molecular Weight (Monoisotopic): 268.0695

AlogP: -2.87

#Rotatable Bonds: 2

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: -2.38

CX LogD: -2.39

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.43

Np Likeness Score: 0.86

References

1. Sharma RA, Kavai I, Hughes RG, Bobek M..  (1984)  Acetylenic nucleosides. 3. Synthesis and biological activities of some 5-ethynylpyrimidine nucleosides.,  27  (3): [PMID:6321737] [10.1021/jm00369a032]

2. 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]

Source

Source(1):

• Scientific Literature