[5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methylmethyl5-(4-Hydroxymethyl-[1,2,3]triazol-1-yl)-pentanoic acid (9,10-dioxo-4a,9,9a,10-tetrahydro-anthracen-2-yl)-amidedihydrogen diphosphate

ID: ALA610389

Chembl Id: CHEMBL610389

PubChem CID: 135976421

Max Phase: Preclinical

Molecular Formula: C32H39N9O12P2

Molecular Weight: 803.66

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H39N9O12P2/c33-32-36-29-26(30(45)37-32)34-19-41(29)31-28(44)27(43)24(52-31)18-51-55(48,49)53-54(46,47)50-17-22-16-40(39-38-22)14-8-7-13-25(42)35-23(21-11-5-2-6-12-21)15-20-9-3-1-4-10-20/h1-6,9-12,16,19,23-24,27-28,31,43-44H,7-8,13-15,17-18H2,(H,35,42)(H,46,47)(H,48,49)(H3,33,36,37,45)/t23?,24-,27-,28-,31?/m1/s1

Standard InChI Key:  NGVYRIMOEHAVKQ-NGHMWODESA-N

Alternative Forms

1. Parent:

   

   ALA610389

   ---

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: 803.66

Molecular Weight (Monoisotopic): 803.2193

AlogP: 2.05

#Rotatable Bonds: 18

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: 1.33

CX LogD: -3.11

Aromatic Rings: 5

Heavy Atoms: 55

QED Weighted: 0.05

Np Likeness Score: -0.11

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