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

ID: ALA3350512

Chembl Id: CHEMBL3350512

PubChem CID: 118718970

Max Phase: Preclinical

Molecular Formula: C25H42IN8O16P3

Molecular Weight: 930.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCCN(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/C25H42IN8O16P3/c1-32(18(36)6-3-8-27-17(35)12-26)10-5-11-33(2)19(37)7-4-9-28-23-20-24(30-14-29-23)34(15-31-20)25-22(39)21(38)16(48-25)13-47-52(43,44)50-53(45,46)49-51(40,41)42/h14-16,21-22,25,38-39H,3-13H2,1-2H3,(H,27,35)(H,43,44)(H,45,46)(H,28,29,30)(H2,40,41,42)/t16-,21-,22-,25-/m1/s1

Standard InChI Key:  YMQWNHVLTDRCNO-ZLQCLFNZSA-N

Alternative Forms

1. Parent:

   

   ALA3350512

   ---

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: 930.48

Molecular Weight (Monoisotopic): 930.0976

AlogP: -0.38

#Rotatable Bonds: 22

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: -5.72

CX LogD: -10.85

Aromatic Rings: 2

Heavy Atoms: 53

QED Weighted: 0.03

Np Likeness Score: 0.24

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