JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

Home
Compounds
ALA319009

8-Bromo-1-(3,4-dimethoxy-benzyl)-7-methyl-2,3,4,9-tetrahydro-1H-beta-carboline

ID: ALA319009

Chembl Id: CHEMBL319009

PubChem CID: 9931643

Max Phase: Preclinical

Molecular Formula: C21H23BrN2O2

Molecular Weight: 415.33

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(CC2NCCc3c2[nH]c2c(Br)c(C)ccc32)cc1OC

Standard InChI: InChI=1S/C21H23BrN2O2/c1-12-4-6-14-15-8-9-23-16(20(15)24-21(14)19(12)22)10-13-5-7-17(25-2)18(11-13)26-3/h4-7,11,16,23-24H,8-10H2,1-3H3

Standard InChI Key: KYAIXXKUPQNRDR-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA319009
8-bromo-1-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

Associated Targets(non-human)

Htr2b Serotonin 2b (5-HT2b) receptor (321 Activities)

Discover Target: Htr2b

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

Htr2a Serotonin 2a (5-HT2a) receptor (3540 Activities)

Discover Target: Htr2a

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

Htr2c Serotonin 2c (5-HT2c) receptor (1134 Activities)

Discover Target: Htr2c

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

Htr2b Serotonin receptor 2a and 2b (5HT2A and 5HT2B) (71 Activities)

Discover Target: Htr2b

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: 415.33	Molecular Weight (Monoisotopic): 414.0943	AlogP: 4.69	#Rotatable Bonds: 4
Polar Surface Area: 46.28	Molecular Species: BASE	HBA: 3	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 9.19	CX LogP: 4.63	CX LogD: 2.85
Aromatic Rings: 3	Heavy Atoms: 26	QED Weighted: 0.65	Np Likeness Score: 0.48

References

1. Audia JE, Evrard DA, Murdoch GR, Droste JJ, Nissen JS, Schenck KW, Fludzinski P, Lucaites VL, Nelson DL, Cohen ML.. (1996) Potent, selective tetrahydro-beta-carboline antagonists of the serotonin 2B (5HT2B) contractile receptor in the rat stomach fundus., 39 (14): [PMID:8709108] [10.1021/jm960062t]

Source

Source(1):

Scientific Literature