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2-(1-(3,4-Dichlorobenzyl)-2-methyl-5-(methylthio)-1H-indol-3-yl)ethanamine

ID: ALA3746902

Chembl Id: CHEMBL3746902

PubChem CID: 408973

Max Phase: Preclinical

Molecular Formula: C19H20Cl2N2S

Molecular Weight: 379.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CSc1ccc2c(c1)c(CCN)c(C)n2Cc1ccc(Cl)c(Cl)c1

Standard InChI: InChI=1S/C19H20Cl2N2S/c1-12-15(7-8-22)16-10-14(24-2)4-6-19(16)23(12)11-13-3-5-17(20)18(21)9-13/h3-6,9-10H,7-8,11,22H2,1-2H3

Standard InChI Key: XXFROCWQLIFAOZ-UHFFFAOYSA-N

Alternative Forms:

ALA3746902
2-[1-(3,4-dichlorobenzyl)-2-methyl-5-(methylsulfanyl)-1H-indol-3-yl]ethanamine hydrochloride
Parent:

ALA3746902
2-[1-(3,4-Dichlorobenzyl)-2-methyl-5-(methylthio)-1h-indol-3-yl]ethanamine

HEK293 (82097 Activities)

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

Enterococcus faecium (13803 Activities)

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

Staphylococcus aureus (210822 Activities)

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

Escherichia coli (133304 Activities)

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

pbp2 Penicillin-binding protein 2 (39 Activities)

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

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

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

Molecular Weight: 379.36	Molecular Weight (Monoisotopic): 378.0724	AlogP: 5.53	#Rotatable Bonds: 5
Polar Surface Area: 30.95	Molecular Species: BASE	HBA: 3	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 2	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 9.74	CX LogP: 5.47	CX LogD: 3.21
Aromatic Rings: 3	Heavy Atoms: 24	QED Weighted: 0.59	Np Likeness Score: -1.34

1. Sosič I, Anderluh M, Sova M, Gobec M, Mlinarič Raščan I, Derouaux A, Amoroso A, Terrak M, Breukink E, Gobec S.. (2015) Structure-Activity Relationships of Novel Tryptamine-Based Inhibitors of Bacterial Transglycosylase., 58 (24): [PMID:26588190] [10.1021/acs.jmedchem.5b01482]

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