N-(1,2-Diphenyl-ethyl)-4-(4-methyl-[5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl trihydrogen diphosphate[1,2,3]triazol-1-yl)-butyramide

ID: ALA608046

Chembl Id: CHEMBL608046

PubChem CID: 135976427

Max Phase: Preclinical

Molecular Formula: C31H37N9O12P2

Molecular Weight: 789.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(O)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)OCc4cn(CCCC(=O)NC(Cc5ccccc5)c5ccccc5)nn4)[C@@H](O)[C@H]3O)c2n1

Standard InChI:  InChI=1S/C31H37N9O12P2/c32-31-35-28-25(29(44)36-31)33-18-40(28)30-27(43)26(42)23(51-30)17-50-54(47,48)52-53(45,46)49-16-21-15-39(38-37-21)13-7-12-24(41)34-22(20-10-5-2-6-11-20)14-19-8-3-1-4-9-19/h1-6,8-11,15,18,22-23,26-27,30,42-43H,7,12-14,16-17H2,(H,34,41)(H,45,46)(H,47,48)(H3,32,35,36,44)/t22?,23-,26-,27-,30?/m1/s1

Standard InChI Key:  BPTYAJAIOKEOCT-HXFPNWOQSA-N

Alternative Forms

1. Parent:

   

   ALA608046

   ---

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

Calculated Properties

Molecular Weight: 789.64

Molecular Weight (Monoisotopic): 789.2037

AlogP: 1.66

#Rotatable Bonds: 17

Polar Surface Area: 301.64

Molecular Species: ACID

HBA: 18

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.84

CX Basic pKa: 3.26

CX LogP: 0.88

CX LogD: -3.56

Aromatic Rings: 5

Heavy Atoms: 54

QED Weighted: 0.07

Np Likeness Score: -0.13

References

1. Bryan MC, Lee LV, Wong CH..  (2004)  High-throughput identification of fucosyltransferase inhibitors using carbohydrate microarrays.,  14  (12): [PMID:15149672] [10.1016/j.bmcl.2004.04.001]

Source

Source(1):

• Scientific Literature