ID: ALA1788163

Max Phase: Preclinical

Molecular Formula: C14H20N6NaO8P

Molecular Weight: 432.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NCCNc1ncnc2c1ncn2C1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O.[Na+]

Standard InChI:  InChI=1S/C14H21N6O8P.Na/c1-7(21)15-2-3-16-12-9-13(18-5-17-12)20(6-19-9)14-11(23)10(22)8(28-14)4-27-29(24,25)26;/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H,15,21)(H,16,17,18)(H2,24,25,26);/q;+1/p-1/t8-,10-,11-,14?;/m1./s1

Standard InChI Key:  GTZAELLEMPXIMM-HSXVOWMFSA-M

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: 432.33

Molecular Weight (Monoisotopic): 432.1158

AlogP: -1.90

#Rotatable Bonds: 8

Polar Surface Area: 201.18

Molecular Species: ACID

HBA: 11

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.22

CX Basic pKa: 4.70

CX LogP: -5.21

CX LogD: -6.42

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.20

Np Likeness Score: 0.55

References

1. Hampton A, Kappler F, Picker D..  (1982)  Species- or isozyme-specific enzyme inhibitors. 4. Design of a two-site inhibitor of adenylate kinase with isozyme selectivity.,  25  (6): [PMID:6284937] [10.1021/jm00348a006]

Source

Source(1):

• Scientific Literature