ID: ALA3250739

Max Phase: Preclinical

Molecular Formula: C12H19N6O7P

Molecular Weight: 390.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1

Standard InChI:  InChI=1S/C12H19N6O7P/c1-2-14-12-16-9(13)6-10(17-12)18(4-15-6)11-8(20)7(19)5(25-11)3-24-26(21,22)23/h4-5,7-8,11,19-20H,2-3H2,1H3,(H2,21,22,23)(H3,13,14,16,17)/t5-,7-,8-,11-/m1/s1

Standard InChI Key:  VTYONJMGQGNUMO-IOSLPCCCSA-N

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

Properties

Molecular Weight: 390.29

Molecular Weight (Monoisotopic): 390.1053

AlogP: -1.43

#Rotatable Bonds: 6

Polar Surface Area: 198.10

Molecular Species: ACID

HBA: 11

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.22

CX Basic pKa: 6.70

CX LogP: -4.72

CX LogD: -5.30

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.31

Np Likeness Score: 0.80

References

1. Hai TT, Picker D, Abo M, Hampton A..  (1982)  Species- or isozyme-specific enzyme inhibitors. 7. Selective effects in inhibitions of rat adenylate kinase isozymes by adenosine 5'-phosphate derivatives.,  25  (7): [PMID:6286970] [10.1021/jm00349a008]

2. Gough GR, Nobbs DM, Middleton JC, Penglis-Caredes F, Maguire MH..  (1978)  New inhibitors of platelet aggregation. 5'-Phosphate, 5'-phosphorothioate, and 5'-O-sulfamoyl derivatives of 2-substituted adenosine analogues.,  21  (6): [PMID:671448] [10.1021/jm00204a004]

Source

Source(1):

• Scientific Literature