N-(1,2-Diphenyl-ethyl)-2-(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)-acetamide

ID: ALA610391

Chembl Id: CHEMBL610391

PubChem CID: 135976423

Max Phase: Preclinical

Molecular Formula: C29H33N9O12P2

Molecular Weight: 761.58

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H33N9O12P2/c30-29-33-26-23(27(42)34-29)31-16-38(26)28-25(41)24(40)21(49-28)15-48-52(45,46)50-51(43,44)47-14-19-12-37(36-35-19)13-22(39)32-20(18-9-5-2-6-10-18)11-17-7-3-1-4-8-17/h1-10,12,16,20-21,24-25,28,40-41H,11,13-15H2,(H,32,39)(H,43,44)(H,45,46)(H3,30,33,34,42)/t20?,21-,24-,25-,28?/m1/s1

Standard InChI Key:  PDCSNCJRLBNEKL-SHYKTDFTSA-N

Alternative Forms

1. Parent:

   

   ALA610391

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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: 761.58

Molecular Weight (Monoisotopic): 761.1724

AlogP: 0.88

#Rotatable Bonds: 15

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: 0.90

CX LogP: 0.36

CX LogD: -4.08

Aromatic Rings: 5

Heavy Atoms: 52

QED Weighted: 0.07

Np Likeness Score: -0.17

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