ID: ALA1788160

Max Phase: Preclinical

Molecular Formula: C14H23N5NaO13P3

Molecular Weight: 563.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCNc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O.[Na+]

Standard InChI:  InChI=1S/C14H24N5O13P3.Na/c1-2-3-4-15-12-9-13(17-6-16-12)19(7-18-9)14-11(21)10(20)8(30-14)5-29-34(25,26)32-35(27,28)31-33(22,23)24;/h6-8,10-11,14,20-21H,2-5H2,1H3,(H,25,26)(H,27,28)(H,15,16,17)(H2,22,23,24);/q;+1/p-1/t8-,10-,11-,14?;/m1./s1

Standard InChI Key:  JTQKBATYEKALEV-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: 563.29

Molecular Weight (Monoisotopic): 563.0583

AlogP: 0.00

#Rotatable Bonds: 12

Polar Surface Area: 265.14

Molecular Species: ACID

HBA: 14

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa: 4.74

CX LogP: -3.71

CX LogD: -8.84

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.13

Np Likeness Score: 0.91

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