TriPhosphoric acid mono-(3,4-dihydroxy-5-{6-[(6-{[7-(2-iodo-acetylamino)-heptanoyl]-methyl-amino}-hexyl)-methyl-amino]-purin-9-yl}-tetrahydro-furan-2-ylmethyl) ester

ID: ALA3350509

Chembl Id: CHEMBL3350509

PubChem CID: 118718967

Max Phase: Preclinical

Molecular Formula: C27H47IN7O15P3

Molecular Weight: 929.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCCCCCN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)CCCCCCNC(=O)CI

Standard InChI:  InChI=1S/C27H47IN7O15P3/c1-33(21(37)11-7-3-4-8-12-29-20(36)15-28)13-9-5-6-10-14-34(2)25-22-26(31-17-30-25)35(18-32-22)27-24(39)23(38)19(48-27)16-47-52(43,44)50-53(45,46)49-51(40,41)42/h17-19,23-24,27,38-39H,3-16H2,1-2H3,(H,29,36)(H,43,44)(H,45,46)(H2,40,41,42)/t19-,23-,24-,27-/m1/s1

Standard InChI Key:  QJHWQOZXVAOVBK-GVDONAMHSA-N

Alternative Forms

1. Parent:

   

   ALA3350509

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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: 929.53

Molecular Weight (Monoisotopic): 929.1388

AlogP: 1.75

#Rotatable Bonds: 24

Polar Surface Area: 305.76

Molecular Species: ACID

HBA: 16

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa: 4.60

CX LogP: -1.96

CX LogD: -7.12

Aromatic Rings: 2

Heavy Atoms: 53

QED Weighted: 0.03

Np Likeness Score: 0.26

References

1. Hampton A, Picker D, Nealy KA, Maeda M..  (1982)  Use of adenine nucleotide derivatives to assess the potential of exo-active-site-directed reagents as species- or isozyme-specific enzyme inactivators. 4. Interactions of adenosine 5'-triphosphate derivatives with adenylate kinases from Escherichia coli and rat tissues.,  25  (4): [PMID:6279845] [10.1021/jm00346a010]

2. 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