ID: ALA607859

Max Phase: Preclinical

Molecular Formula: C12H15N3O4

Molecular Weight: 265.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2[nH]1

Standard InChI:  InChI=1S/C12H15N3O4/c1-6-2-7-4-15(12(18)14-11(7)13-6)10-3-8(17)9(5-16)19-10/h2,4,8-10,16-17H,3,5H2,1H3,(H,13,14,18)/t8-,9+,10+/m0/s1

Standard InChI Key:  NMRPZKUERWKZCL-IVZWLZJFSA-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: 265.27

Molecular Weight (Monoisotopic): 265.1063

AlogP: -0.33

#Rotatable Bonds: 2

Polar Surface Area: 100.37

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.25

CX Basic pKa:

CX LogP: -1.34

CX LogD: -1.34

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: 0.72

References

1. Li Y, Soni PB, Liu L, Zhang X, Liotta DC, Lutz S..  (2010)  Synthesis of fluorescent nucleoside analogs as probes for 2'-deoxyribonucleoside kinases.,  20  (3): [PMID:20060716] [10.1016/j.bmcl.2009.12.097]

Source

Source(1):

• Scientific Literature