8,8'-Disulfanediylbis(N-(4-morpholinobenzyl)quinoline-3-carboxamide)

ID: ALA4088568

PubChem CID: 137644429

Max Phase: Preclinical

Molecular Formula: C43H42N6O3S2

Molecular Weight: 754.98

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(NCc1ccc(N2CCCCC2)cc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccc(N6CCOCC6)cc5)cnc34)cccc2c1

Standard InChI: InChI=1S/C43H42N6O3S2/c50-42(46-26-30-10-14-36(15-11-30)48-18-2-1-3-19-48)34-24-32-6-4-8-38(40(32)44-28-34)53-54-39-9-5-7-33-25-35(29-45-41(33)39)43(51)47-27-31-12-16-37(17-13-31)49-20-22-52-23-21-49/h4-17,24-25,28-29H,1-3,18-23,26-27H2,(H,46,50)(H,47,51)

Standard InChI Key: LVFIFRMFZBIODZ-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: 754.98	Molecular Weight (Monoisotopic): 754.2760	AlogP: 8.27	#Rotatable Bonds: 11
Polar Surface Area: 99.69	Molecular Species: NEUTRAL	HBA: 9	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 9	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.84	CX Basic pKa: 5.40	CX LogP: 7.33	CX LogD: 7.33
Aromatic Rings: 6	Heavy Atoms: 54	QED Weighted: 0.13	Np Likeness Score: -0.91

8,8'-Disulfanediylbis(N-(4-morpholinobenzyl)quinoline-3-carboxamide)

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source