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

ID: ALA3350521

Chembl Id: CHEMBL3350521

PubChem CID: 118718979

Max Phase: Preclinical

Molecular Formula: C24H41IN7O15P3

Molecular Weight: 887.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCCCN(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)CCCCCNC(=O)CI

Standard InChI:  InChI=1S/C24H41IN7O15P3/c1-30(18(34)8-4-3-5-9-26-17(33)12-25)10-6-7-11-31(2)22-19-23(28-14-27-22)32(15-29-19)24-21(36)20(35)16(45-24)13-44-49(40,41)47-50(42,43)46-48(37,38)39/h14-16,20-21,24,35-36H,3-13H2,1-2H3,(H,26,33)(H,40,41)(H,42,43)(H2,37,38,39)/t16-,20-,21-,24-/m1/s1

Standard InChI Key:  PVFPWZUDHBIIIB-FZGCSJHNSA-N

Alternative Forms

1. Parent:

   

   ALA3350521

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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: 887.45

Molecular Weight (Monoisotopic): 887.0918

AlogP: 0.58

#Rotatable Bonds: 21

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: -3.30

CX LogD: -8.45

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.04

Np Likeness Score: 0.27

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