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N,N-dimethyl-N-[3-(7-methoxy-1-methyl-3,4-dihydro-9H-b-carbolin-9-yl)propyl]amine

ID: ALA481876

Chembl Id: CHEMBL481876

PubChem CID: 44568286

Max Phase: Preclinical

Molecular Formula: C18H25N3O

Molecular Weight: 299.42

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc2c3c(n(CCCN(C)C)c2c1)C(C)=NCC3

Standard InChI: InChI=1S/C18H25N3O/c1-13-18-16(8-9-19-13)15-7-6-14(22-4)12-17(15)21(18)11-5-10-20(2)3/h6-7,12H,5,8-11H2,1-4H3

Standard InChI Key: VUKPSBWDTNCHJB-UHFFFAOYSA-N

Parent:

ALA481876
3-(7-methoxy-1-methyl-3,4-dihydropyrido[3,4-b]indol-9-yl)-N,N-dimethylpropan-1-amine

TPR Trypanothione reductase (965 Activities)

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

Leishmania amazonensis (3813 Activities)

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

GLR1 Glutathione reductase (23 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: 299.42	Molecular Weight (Monoisotopic): 299.1998	AlogP: 2.97	#Rotatable Bonds: 5
Polar Surface Area: 29.76	Molecular Species: BASE	HBA: 4	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 9.66	CX LogP: 1.97	CX LogD: -0.33
Aromatic Rings: 2	Heavy Atoms: 22	QED Weighted: 0.85	Np Likeness Score: -0.32

1. Galarreta BC, Sifuentes R, Carrillo AK, Sanchez L, Amado Mdel R, Maruenda H.. (2008) The use of natural product scaffolds as leads in the search for trypanothione reductase inhibitors., 16 (14): [PMID:18558492] [10.1016/j.bmc.2008.05.074]

Source(1):