ID: ALA2304277

Max Phase: Preclinical

Molecular Formula: C16H22N4Na2O15P2

Molecular Weight: 574.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(O)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O.[Na+].[Na+]

Standard InChI:  InChI=1S/C16H24N4O15P2.2Na/c1-5-8(21)10(23)12(25)16(32-5)34-37(29,30)35-36(27,28)31-2-6-9(22)11(24)15(33-6)20-4-19-7-13(20)17-3-18-14(7)26;;/h3-6,8-12,15-16,21-25H,2H2,1H3,(H,27,28)(H,29,30)(H,17,18,26);;/q;2*+1/p-2/t5-,6+,8-,9+,10-,11+,12-,15+,16+;;/m0../s1

Standard InChI Key:  LSQABBNOXVIEOL-CBXQLZMWSA-L

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: 574.33

Molecular Weight (Monoisotopic): 574.0713

AlogP: -2.77

#Rotatable Bonds: 8

Polar Surface Area: 285.73

Molecular Species: ACID

HBA: 17

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.73

CX Basic pKa: 0.59

CX LogP: -3.33

CX LogD: -7.85

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.15

Np Likeness Score: 1.41

References

1. Baisch G, Ohrlein R, Katopodis A.  (1996)  Enzymatic fucosylations with purine-diphosphate-fucoses (PDP-Fucoses),  6  (24): [10.1016/S0960-894X(96)00543-4]

Source

Source(1):

• Scientific Literature