N-{8-[9-(3,4-Dihydroxy-5-(oxytriphosphate)-tetrahydro-furan-2-yl)-9H-purin-6-ylamino]-octyl}-acetamide

ID: ALA3350526

Chembl Id: CHEMBL3350526

PubChem CID: 118718983

Max Phase: Preclinical

Molecular Formula: C20H35N6O14P3

Molecular Weight: 676.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NCCCCCCCCNc1ncnc2c1ncn2[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/C20H35N6O14P3/c1-13(27)21-8-6-4-2-3-5-7-9-22-18-15-19(24-11-23-18)26(12-25-15)20-17(29)16(28)14(38-20)10-37-42(33,34)40-43(35,36)39-41(30,31)32/h11-12,14,16-17,20,28-29H,2-10H2,1H3,(H,21,27)(H,33,34)(H,35,36)(H,22,23,24)(H2,30,31,32)/t14-,16-,17-,20-/m1/s1

Standard InChI Key:  RALVTCOJBMBRGB-WVSUBDOOSA-N

Alternative Forms

1. Parent:

   

   ALA3350526

   ---

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: 676.45

Molecular Weight (Monoisotopic): 676.1424

AlogP: 0.68

#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: -3.66

CX LogD: -8.79

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.08

Np Likeness Score: 0.70

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