ID: ALA1788162

Max Phase: Preclinical

Molecular Formula: C17H27IN6NaO14P3

Molecular Weight: 760.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CI)NCCCCCNc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O.[Na+]

Standard InChI:  InChI=1S/C17H28IN6O14P3.Na/c18-6-11(25)19-4-2-1-3-5-20-15-12-16(22-8-21-15)24(9-23-12)17-14(27)13(26)10(36-17)7-35-40(31,32)38-41(33,34)37-39(28,29)30;/h8-10,13-14,17,26-27H,1-7H2,(H,19,25)(H,31,32)(H,33,34)(H,20,21,22)(H2,28,29,30);/q;+1/p-1/t10-,13-,14-,17?;/m1./s1

Standard InChI Key:  DWJCALQDGGRITE-VWWDAONZSA-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: 760.26

Molecular Weight (Monoisotopic): 759.9921

AlogP: -0.08

#Rotatable Bonds: 16

Polar Surface Area: 294.24

Molecular Species: ACID

HBA: 15

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa: 4.74

CX LogP: -4.04

CX LogD: -9.18

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.05

Np Likeness Score: 0.70

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