AY-9944

Names and Identifiers

Synonyms: AY-9944

Canonical SMILES: Clc1ccccc1CNC[C@H]1CC[C@H](CNCc2ccccc2Cl)CC1

Standard InChI: InChI=1S/C22H28Cl2N2/c23-21-7-3-1-5-19(21)15-25-13-17-9-11-18(12-10-17)14-26-16-20-6-2-4-8-22(20)24/h1-8,17-18,25-26H,9-16H2/t17-,18-

Standard InChI Key: RZRPZWGIOOZIBE-IYARVYRRSA-N

Molfile:

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M  END

Alternative Forms

Associated Targets(Human)

HDAC6 Tclin Histone deacetylase 6 (20808 Activities)

Discover Target: HDAC6

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: 391.39	Molecular Weight (Monoisotopic): 390.1630	AlogP: 5.68	#Rotatable Bonds: 8
Polar Surface Area: 24.06	Molecular Species: BASE	HBA: 2	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 2	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 9.38	CX LogP: 5.83	CX LogD: 2.48
Aromatic Rings: 2	Heavy Atoms: 26	QED Weighted: 0.61	Np Likeness Score: -0.69

References

1. Pelletier DJ, Gehlhaar D, Tilloy-Ellul A, Johnson TO, Greene N.. (2007) Evaluation of a published in silico model and construction of a novel Bayesian model for predicting phospholipidosis inducing potential., 47 (1): [PMID:17428028] [10.1021/ci6004542]
2. Lowe R, Glen RC, Mitchell JB.. (2010) Predicting phospholipidosis using machine learning., 7 (5): [PMID:20799726] [10.1021/mp100103e]
3. Kruhlak NL, Choi SS, Contrera JF, Weaver JL, Willard JM, Hastings KL, Sancilio LF.. (2008) Development of a phospholipidosis database and predictive quantitative structure-activity relationship (QSAR) models., 18 (2): [PMID:20020916] [10.1080/15376510701857262]
4. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361]
5. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius. (2021) HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators, [10.6019/CHEMBL4808148]

Source

Source(3):