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Compounds
ALA518238

2,4-dichloro-N-((1-(propylsulfonyl)-4-((tetrahydro-2H-pyran-2-yl)methyl)piperidin-4-yl)methyl)benzamide

ID: ALA518238

Chembl Id: CHEMBL518238

PubChem CID: 44564679

Max Phase: Preclinical

Molecular Formula: C22H32Cl2N2O4S

Molecular Weight: 491.48

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CCCCO2)CC1

Standard InChI: InChI=1S/C22H32Cl2N2O4S/c1-2-13-31(28,29)26-10-8-22(9-11-26,15-18-5-3-4-12-30-18)16-25-21(27)19-7-6-17(23)14-20(19)24/h6-7,14,18H,2-5,8-13,15-16H2,1H3,(H,25,27)

Standard InChI Key: CXKGTZSQYOOQTD-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA518238
2,4-dichloro-N-((1-(propylsulfonyl)-4-((tetrahydro-2H-pyran-2-yl)methyl)piperidin-4-yl)methyl)benzamide

Associated Targets(Human)

SLC6A9 Tchem Glycine transporter 1 (2077 Activities)

Discover Target: SLC6A9

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

SLC6A5 Tchem Glycine transporter 2 (697 Activities)

Discover Target: SLC6A5

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

SLC6A6 Tbio Sodium- and chloride-dependent taurine transporter (65 Activities)

Discover Target: SLC6A6

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

Associated Targets(non-human)

Canis familiaris (36305 Activities)

Explore this target

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: 491.48	Molecular Weight (Monoisotopic): 490.1460	AlogP: 4.50	#Rotatable Bonds: 8
Polar Surface Area: 75.71	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.40	CX Basic pKa: ┄	CX LogP: 3.44	CX LogD: 3.44
Aromatic Rings: 1	Heavy Atoms: 31	QED Weighted: 0.58	Np Likeness Score: -1.44

References

1. Wolkenberg SE, Zhao Z, Wisnoski DD, Leister WH, O'Brien J, Lemaire W, Williams DL, Jacobson MA, Sur C, Kinney GG, Pettibone DJ, Tiller PR, Smith S, Gibson C, Ma BK, Polsky-Fisher SL, Lindsley CW, Hartman GD.. (2009) Discovery of GlyT1 inhibitors with improved pharmacokinetic properties., 19 (5): [PMID:19181525] [10.1016/j.bmcl.2009.01.015]

Source

Source(1):

Scientific Literature