Adenosine 5'-triphosphate derivative

ID: ALA1791430

Chembl Id: CHEMBL1791430

PubChem CID: 53753339

Max Phase: Preclinical

Molecular Formula: C11H18N5O13P3

Molecular Weight: 521.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C11H18N5O13P3/c1-4(27-31(22,23)29-32(24,25)28-30(19,20)21)8-6(17)7(18)11(26-8)16-3-15-5-9(12)13-2-14-10(5)16/h2-4,6-8,11,17-18H,1H3,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t4?,6-,7+,8+,11+/m0/s1

Standard InChI Key:  DCRRZRVLEHSTSZ-ONBHVAQOSA-N

Alternative Forms

1. Parent:

   

   ALA1791430

   [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

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: 521.21

Molecular Weight (Monoisotopic): 521.0114

AlogP: -1.24

#Rotatable Bonds: 8

Polar Surface Area: 279.13

Molecular Species: ACID

HBA: 14

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.89

CX Basic pKa: 4.92

CX LogP: -4.94

CX LogD: -10.05

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.20

Np Likeness Score: 1.08

References

1. Kappler F, Hai TT, Hampton A..  (1986)  Isozyme-specific enzyme inhibitors. 10. Adenosine 5'-triphosphate derivatives as substrates or inhibitors of methionine adenosyltransferases of rat normal and hepatoma tissues.,  29  (3): [PMID:3950912] [10.1021/jm00153a003]

Source

Source(1):

• Scientific Literature