Dibenzyl 2,2'-((2,2'-((8,8'-Disulfanediylbis(quinoline-8,3-diyl-3-carbonyl))bis(azanediyl))bis(acetyl))bis(azanediyl))diacetate

ID: ALA4080694

PubChem CID: 74763382

Max Phase: Preclinical

Molecular Formula: C42H36N6O8S2

Molecular Weight: 816.92

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(CNC(=O)c1cnc2c(SSc3cccc4cc(C(=O)NCC(=O)NCC(=O)OCc5ccccc5)cnc34)cccc2c1)NCC(=O)OCc1ccccc1

Standard InChI: InChI=1S/C42H36N6O8S2/c49-35(43-23-37(51)55-25-27-9-3-1-4-10-27)21-47-41(53)31-17-29-13-7-15-33(39(29)45-19-31)57-58-34-16-8-14-30-18-32(20-46-40(30)34)42(54)48-22-36(50)44-24-38(52)56-26-28-11-5-2-6-12-28/h1-20H,21-26H2,(H,43,49)(H,44,50)(H,47,53)(H,48,54)

Standard InChI Key: ZDPCBPHQTOFVFY-UHFFFAOYSA-N

Molfile:

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M  END

Associated Targets(Human)

PSMD14 Tchem 26S proteasome non-ATPase regulatory subunit 14 (475 Activities)

Discover Target: PSMD14

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

COPS5 Tchem COP9 signalosome complex subunit 5 (35 Activities)

Discover Target: COPS5

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

STAMBP Tchem STAM-binding protein (28 Activities)

Discover Target: STAMBP

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: Small molecule	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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 816.92	Molecular Weight (Monoisotopic): 816.2036	AlogP: 4.76	#Rotatable Bonds: 17
Polar Surface Area: 194.78	Molecular Species: NEUTRAL	HBA: 12	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 14	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.73	CX Basic pKa: 2.17	CX LogP: 3.52	CX LogD: 3.52
Aromatic Rings: 6	Heavy Atoms: 58	QED Weighted: 0.07	Np Likeness Score: -0.61

Dibenzyl 2,2'-((2,2'-((8,8'-Disulfanediylbis(quinoline-8,3-diyl-3-carbonyl))bis(azanediyl))bis(acetyl))bis(azanediyl))diacetate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source