5-(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)-pentanoic acid (9,10-dioxo-4a,9,9a,10-tetrahydro-anthracen-2-yl)-amide

ID: ALA610390

Chembl Id: CHEMBL610390

Max Phase: Preclinical

Molecular Formula: C32H35N9O14P2

Molecular Weight: 831.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(O)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)OCc4cn(CCCCC(=O)NC5=CC6C(=O)c7ccccc7C(=O)C6C=C5)nn4)[C@@H](O)[C@H]3O)c2n1

Standard InChI:  InChI=1S/C32H35N9O14P2/c33-32-36-29-24(30(47)37-32)34-15-41(29)31-28(46)27(45)22(54-31)14-53-57(50,51)55-56(48,49)52-13-17-12-40(39-38-17)10-4-3-7-23(42)35-16-8-9-20-21(11-16)26(44)19-6-2-1-5-18(19)25(20)43/h1-2,5-6,8-9,11-12,15,20-22,27-28,31,45-46H,3-4,7,10,13-14H2,(H,35,42)(H,48,49)(H,50,51)(H3,33,36,37,47)/t20?,21?,22-,27-,28-,31?/m1/s1

Standard InChI Key:  UBWDXEGVJSNNTA-NUDHWOQMSA-N

Alternative Forms

1. Parent:

   

   ALA610390

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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: 831.63

Molecular Weight (Monoisotopic): 831.1779

AlogP: 0.83

#Rotatable Bonds: 15

Polar Surface Area: 335.78

Molecular Species: ACID

HBA: 20

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.84

CX Basic pKa: 0.90

CX LogP: -1.23

CX LogD: -5.67

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.06

Np Likeness Score: 0.18

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