5-[9-(3,4-Dihydroxy-5-(oxytriphosphate)-tetrahydro-furan-2-yl)-9H-purin-6-ylamino]-pentanoic acid (4-{[5-(2-iodo-acetylamino)-pentanoyl]-methyl-amino}-butyl)-methyl-amide

ID: ALA3350530

Chembl Id: CHEMBL3350530

PubChem CID: 118718986

Max Phase: Preclinical

Molecular Formula: C28H48IN8O16P3

Molecular Weight: 972.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCCCN(C)C(=O)CCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)CCCCNC(=O)CI

Standard InChI:  InChI=1S/C28H48IN8O16P3/c1-35(21(39)9-3-5-11-30-20(38)15-29)13-7-8-14-36(2)22(40)10-4-6-12-31-26-23-27(33-17-32-26)37(18-34-23)28-25(42)24(41)19(51-28)16-50-55(46,47)53-56(48,49)52-54(43,44)45/h17-19,24-25,28,41-42H,3-16H2,1-2H3,(H,30,38)(H,46,47)(H,48,49)(H,31,32,33)(H2,43,44,45)/t19-,24-,25-,28-/m1/s1

Standard InChI Key:  DFCZPRZVCJOAMC-BESFBVRISA-N

Alternative Forms

1. Parent:

   

   ALA3350530

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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: 972.56

Molecular Weight (Monoisotopic): 972.1446

AlogP: 0.79

#Rotatable Bonds: 25

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: -4.31

CX LogD: -9.45

Aromatic Rings: 2

Heavy Atoms: 56

QED Weighted: 0.03

Np Likeness Score: 0.28

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