3-(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)-N-naphthalen-1-ylmethyl-propionamide

ID: ALA611881

Chembl Id: CHEMBL611881

PubChem CID: 135976426

Max Phase: Preclinical

Molecular Formula: C27H31N9O12P2

Molecular Weight: 735.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(O)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)OCc4cn(CCC(=O)NCc5cccc6ccccc56)nn4)[C@@H](O)[C@H]3O)c2n1

Standard InChI:  InChI=1S/C27H31N9O12P2/c28-27-31-24-21(25(40)32-27)30-14-36(24)26-23(39)22(38)19(47-26)13-46-50(43,44)48-49(41,42)45-12-17-11-35(34-33-17)9-8-20(37)29-10-16-6-3-5-15-4-1-2-7-18(15)16/h1-7,11,14,19,22-23,26,38-39H,8-10,12-13H2,(H,29,37)(H,41,42)(H,43,44)(H3,28,31,32,40)/t19-,22-,23-,26?/m1/s1

Standard InChI Key:  DNUNOKHUNRQYPM-MRAMLHFRSA-N

Alternative Forms

1. Parent:

   

   ALA611881

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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: 735.54

Molecular Weight (Monoisotopic): 735.1567

AlogP: 0.64

#Rotatable Bonds: 14

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: -0.49

CX LogD: -4.93

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.08

Np Likeness Score: -0.25

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