ID: ALA4448756

Max Phase: Preclinical

Molecular Formula: C34H28N6Na4O16S4

Molecular Weight: 908.92

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S([O-])(O)O)cc(S([O-])(O)O)c(N)c2c1O.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C34H32N6O16S4.4Na/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42;;;;/h3-14,41-45,49-51H,35-36H2,1-2H3,(H,46,47,48)(H,52,53,54);;;;/q;4*+1/p-4/b39-37+,40-38+;;;;

Standard InChI Key:  PMCYTPLMAIBYDL-GPTZEZBUSA-J

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 908.92

Molecular Weight (Monoisotopic): 908.0758

AlogP: 8.74

#Rotatable Bonds: 11

Polar Surface Area: 390.52

Molecular Species: ACID

HBA: 20

HBD: 12

#RO5 Violations: 4

HBA (Lipinski): 22

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 4

CX Acidic pKa: -4.04

CX Basic pKa: 1.38

CX LogP: 1.96

CX LogD: -0.54

Aromatic Rings: 6

Heavy Atoms: 60

QED Weighted: 0.03

Np Likeness Score: -0.11

References

1. Stevens M, Abdeen S, Salim N, Ray AM, Washburn A, Chitre S, Sivinski J, Park Y, Hoang QQ, Chapman E, Johnson SM..  (2019)  HSP60/10 chaperonin systems are inhibited by a variety of approved drugs, natural products, and known bioactive molecules.,  29  (9): [PMID:30852084] [10.1016/j.bmcl.2019.02.028]

Source

Source(1):

• Scientific Literature