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Compounds
ALA2113098

1-[5-Methoxy-6-((3S,5R)-3,4,5-trimethyl-piperazin-1-yl)-2,3-dihydro-indol-1-yl]-2-(4-nitro-phenyl)-ethanone

ID: ALA2113098

Chembl Id: CHEMBL2113098

PubChem CID: 69836292

Max Phase: Preclinical

Molecular Formula: C24H30N4O4

Molecular Weight: 438.53

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Cc1cccc([N+](=O)[O-])c1)CC2

Standard InChI: InChI=1S/C24H30N4O4/c1-16-14-26(15-17(2)25(16)3)22-13-21-19(12-23(22)32-4)8-9-27(21)24(29)11-18-6-5-7-20(10-18)28(30)31/h5-7,10,12-13,16-17H,8-9,11,14-15H2,1-4H3/t16-,17+

Standard InChI Key: HBJJOFXBBJNZHP-CALCHBBNSA-N

Alternative Forms

Parent:

ALA2113098
1-[5-methoxy-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindol-1-yl]-2-(3-nitrophenyl)ethanone

Associated Targets(Human)

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

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

HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)

Discover Target: HTR1B

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

HTR1D Tclin Serotonin 1d (5-HT1d) receptor (2897 Activities)

Discover Target: HTR1D

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

HTR1B Tclin Serotonin 1 receptors; 5-HT1B & 5-HT1D (345 Activities)

Discover Target: HTR1B

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: 438.53	Molecular Weight (Monoisotopic): 438.2267	AlogP: 3.26	#Rotatable Bonds: 5
Polar Surface Area: 79.16	Molecular Species: NEUTRAL	HBA: 6	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 7.95	CX LogP: 3.52	CX LogD: 2.87
Aromatic Rings: 2	Heavy Atoms: 32	QED Weighted: 0.53	Np Likeness Score: -1.17

References

1. Wyman PA, Marshall HR, Flynn ST, King RJ, Thompson M, Smith PW, Hadley MS, Price GW, Scott CM, Dawson LA.. (2005) Identification of a potent and selective 5-HT1B receptor antagonist., 15 (21): [PMID:16153839] [10.1016/j.bmcl.2005.07.085]

Source

Source(1):

Scientific Literature