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[2-(5-Imidazo[4,5-b]pyridin-3-yl-1H-indol-3-yl)-ethyl]-dimethyl-amine

ID: ALA80189

Max Phase: Preclinical

Molecular Formula: C18H19N5

Molecular Weight: 305.39

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: CN(C)CCc1c[nH]c2ccc(-n3cnc4cccnc43)cc12

Standard InChI: InChI=1S/C18H19N5/c1-22(2)9-7-13-11-20-16-6-5-14(10-15(13)16)23-12-21-17-4-3-8-19-18(17)23/h3-6,8,10-12,20H,7,9H2,1-2H3

Standard InChI Key: SZSNAHWJFCIUBV-UHFFFAOYSA-N

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

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

GABRA1 Tclin GABA-A receptor; anion channel (986 Activities)

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

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

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

Htr1a Serotonin 1a (5-HT1a) receptor (8655 Activities)

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

HTR1D Serotonin 1d (5-HT1d) receptor (36 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: 305.39	Molecular Weight (Monoisotopic): 305.1640	AlogP: 3.01	#Rotatable Bonds: 4
Polar Surface Area: 49.74	Molecular Species: BASE	HBA: 4	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa: 9.54	CX LogP: 2.62	CX LogD: 0.49
Aromatic Rings: 4	Heavy Atoms: 23	QED Weighted: 0.63	Np Likeness Score: -1.12

1. Macor JE, Blank DH, Desai K, Fox CB, Kenneth Koe B, Lebel LA, Post RJ, Schmidt AW, Schulz DW, Seymour PA. (1995) 5-cyano-1-[3-(N-methylpyrrolidin-2R-ylmethyl)indol-5-yl] benzimidazole (CP-161,242): A potent, centrally active 5-HT1D receptor agonist and benzodiazepine partial agonist, 5 (20): [10.1016/0960-894X(95)00417-R]
2. Macor JE, Blake JF, Desai K, Post RJ, Schmidt AW. (1995) The discovery of a novel and potent benzodiazepine receptor pharmacophore, 5 (20): [10.1016/0960-894X(95)00418-S]

Source(1):