Dimethyl 8,8'-Disulfanediylbis(quinoline-3-carboxylate)

Names and Identifiers

Canonical SMILES: COC(=O)c1cnc2c(SSc3cccc4cc(C(=O)OC)cnc34)cccc2c1

Standard InChI: InChI=1S/C22H16N2O4S2/c1-27-21(25)15-9-13-5-3-7-17(19(13)23-11-15)29-30-18-8-4-6-14-10-16(22(26)28-2)12-24-20(14)18/h3-12H,1-2H3

Standard InChI Key: JLZLWBGXQZHQTA-UHFFFAOYSA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA4093473
Methyl 8-[(3-methoxycarbonylquinolin-8-yl)disulfanyl]quinoline-3-carboxylate

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

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 436.51	Molecular Weight (Monoisotopic): 436.0551	AlogP: 5.16	#Rotatable Bonds: 5
Polar Surface Area: 78.38	Molecular Species: NEUTRAL	HBA: 8	HBD: ┄
#RO5 Violations: 1	HBA (Lipinski): 6	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 1.84	CX LogP: 4.90	CX LogD: 4.90
Aromatic Rings: 4	Heavy Atoms: 30	QED Weighted: 0.31	Np Likeness Score: -0.48

References

1. Perez C, Li J, Parlati F, Rouffet M, Ma Y, Mackinnon AL, Chou TF, Deshaies RJ, Cohen SM.. (2017) Discovery of an Inhibitor of the Proteasome Subunit Rpn11., 60 (4): [PMID:28191850] [10.1021/acs.jmedchem.6b01379]

Source

Source(1):

Scientific Literature