4-[9-(3,4-Dihydroxy-5-(oxytriphosphate)-tetrahydro-furan-2-yl)-9H-purin-6-ylamino]-N-(4-{[4-(2-iodo-acetylamino)-butyryl]-methyl-amino}-butyl)-N-methyl-butyramide

ID: ALA3350508

Chembl Id: CHEMBL3350508

PubChem CID: 118718966

Max Phase: Preclinical

Molecular Formula: C26H44IN8O16P3

Molecular Weight: 944.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCCCN(C)C(=O)CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)CCCNC(=O)CI

Standard InChI:  InChI=1S/C26H44IN8O16P3/c1-33(19(37)7-5-9-28-18(36)13-27)11-3-4-12-34(2)20(38)8-6-10-29-24-21-25(31-15-30-24)35(16-32-21)26-23(40)22(39)17(49-26)14-48-53(44,45)51-54(46,47)50-52(41,42)43/h15-17,22-23,26,39-40H,3-14H2,1-2H3,(H,28,36)(H,44,45)(H,46,47)(H,29,30,31)(H2,41,42,43)/t17-,22-,23-,26-/m1/s1

Standard InChI Key:  ZPZHCUFLWKGJJT-VLYKXWEESA-N

Alternative Forms

1. Parent:

   

   ALA3350508

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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: 944.50

Molecular Weight (Monoisotopic): 944.1133

AlogP: 0.01

#Rotatable Bonds: 23

Polar Surface Area: 334.86

Molecular Species: ACID

HBA: 17

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa: 4.74

CX LogP: -5.20

CX LogD: -10.33

Aromatic Rings: 2

Heavy Atoms: 54

QED Weighted: 0.03

Np Likeness Score: 0.26

References

1. Hampton A, Patel AD, Chawla RR, Kappler F, Hai TT..  (1982)  Use of adenine nucleotide derivatives to assess the potential of exo-active-site-directed reagents as species- or isozyme-specific enzyme inactivators. 5. Interactions of adenosine 5'-triphosphate derivatives with rat pyruvate kinases, Escherichia coli thymidine kinase, and yeast and rat hexokinases.,  25  (4): [PMID:7040662] [10.1021/jm00346a011]

Source

Source(1):

• Scientific Literature