ID: ALA3250738

Max Phase: Preclinical

Molecular Formula: C11H17N6O7P

Molecular Weight: 376.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1

Standard InChI:  InChI=1S/C11H17N6O7P/c1-13-11-15-8(12)5-9(16-11)17(3-14-5)10-7(19)6(18)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,18-19H,2H2,1H3,(H2,20,21,22)(H3,12,13,15,16)/t4-,6-,7-,10-/m1/s1

Standard InChI Key:  CXJDIJUHGSFFHP-KQYNXXCUSA-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: 376.27

Molecular Weight (Monoisotopic): 376.0896

AlogP: -1.82

#Rotatable Bonds: 5

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: 6.73

CX LogP: -5.08

CX LogD: -5.66

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.32

Np Likeness Score: 0.97

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