ID: ALA1788161

Max Phase: Preclinical

Molecular Formula: C20H32N6NaO8P

Molecular Weight: 516.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NCCCCCCCCNc1ncnc2c1ncn2C1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O.[Na+]

Standard InChI:  InChI=1S/C20H33N6O8P.Na/c1-13(27)21-8-6-4-2-3-5-7-9-22-18-15-19(24-11-23-18)26(12-25-15)20-17(29)16(28)14(34-20)10-33-35(30,31)32;/h11-12,14,16-17,20,28-29H,2-10H2,1H3,(H,21,27)(H,22,23,24)(H2,30,31,32);/q;+1/p-1/t14-,16-,17-,20?;/m1./s1

Standard InChI Key:  IOFVGQGIOJYYIB-MYAUSQTBSA-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: 516.49

Molecular Weight (Monoisotopic): 516.2097

AlogP: 0.44

#Rotatable Bonds: 14

Polar Surface Area: 201.18

Molecular Species: ACID

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.22

CX Basic pKa: 4.71

CX LogP: -2.86

CX LogD: -4.07

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.15

Np Likeness Score: 0.52

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