Pontamine sky blue

ID: ALA4448756

PubChem CID: 155520214

Max Phase: Preclinical

Molecular Formula: C34H28N6Na4O16S4

Molecular Weight: 908.92

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

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

Molfile:

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M  CHG  8   1   1  58  -1  59  -1  60  -1  61  -1  62   1  63   1  64   1
M  END

Associated Targets(Human)

TST Tchem Thiosulfate sulfurtransferase (144 Activities)

Discover Target: TST

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSPD1 Tbio HSP60/HSP10 (366 Activities)

Discover Target: HSPD1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

groL GroEL/GroES (1042 Activities)

Discover Target: groL

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

groEL 60 kDa chaperonin (64 Activities)

Discover Target: groEL

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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

Calculated 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]
2. Stevens, Mckayla M and 10 more authors. 2019-05-01 HSP60/10 chaperonin systems are inhibited by a variety of approved drugs, natural products, and known bioactive molecules. [PMID:30852084]

Pontamine sky blue

Names and Identifiers

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source