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

ID: ALA3350517

Chembl Id: CHEMBL3350517

PubChem CID: 118718975

Max Phase: Preclinical

Molecular Formula: C19H32IN6O14P3

Molecular Weight: 788.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CI)NCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C19H32IN6O14P3/c20-8-13(27)21-6-4-2-1-3-5-7-22-17-14-18(24-10-23-17)26(11-25-14)19-16(29)15(28)12(38-19)9-37-42(33,34)40-43(35,36)39-41(30,31)32/h10-12,15-16,19,28-29H,1-9H2,(H,21,27)(H,33,34)(H,35,36)(H,22,23,24)(H2,30,31,32)/t12-,15-,16-,19-/m1/s1

Standard InChI Key:  BKCWDHURPFHNSY-BGIGGGFGSA-N

Alternative Forms

1. Parent:

   

   ALA3350517

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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: 788.32

Molecular Weight (Monoisotopic): 788.0234

AlogP: 0.70

#Rotatable Bonds: 18

Polar Surface Area: 294.24

Molecular Species: ACID

HBA: 15

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa: 4.74

CX LogP: -3.16

CX LogD: -8.29

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.04

Np Likeness Score: 0.67

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