sodium N6-(8-Acetamido-n-octyl)adenosine 5'-diphosphate

ID: ALA3278433

Chembl Id: CHEMBL3278433

PubChem CID: 90680271

Max Phase: Preclinical

Molecular Formula: C20H31N6Na3O11P2

Molecular Weight: 596.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C20H34N6O11P2.3Na/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(36-20)10-35-39(33,34)37-38(30,31)32;;;/h11-12,14,16-17,20,28-29H,2-10H2,1H3,(H,21,27)(H,33,34)(H,22,23,24)(H2,30,31,32);;;/q;3*+1/p-3/t14-,16-,17-,20-;;;/m1.../s1

Standard InChI Key:  BZADQFAFXWBUNP-GZDMKPICSA-K

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: 596.47

Molecular Weight (Monoisotopic): 596.1761

AlogP: 0.56

#Rotatable Bonds: 16

Polar Surface Area: 247.71

Molecular Species: ACID

HBA: 13

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.77

CX Basic pKa: 4.74

CX LogP: -3.05

CX LogD: -5.99

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.10

Np Likeness Score: 0.66

References

1. Hampton A, Kappler F, Maeda M, Patel AD..  (1978)  Use of adenine nucleotide derivatives to assess the potential of exo-active-site-directed reagents as species- or isozyme-specific enzyme inactivators. 2. Isozyme-specific inactivation of a mammalian enzyme and its significance in the possible design of fetal isozyme targeted antineoplastic agents.,  21  (11): [PMID:722719] [10.1021/jm00209a009]

Source

Source(1):

• Scientific Literature