Details of the Drug

General Information of Drug (ID: DMA9VDN)

Drug Name

L-760790

Synonyms

L-760790; CHEMBL420965; SCHEMBL4358113; JCFDYNJSFCXYRT-FQEVSTJZSA-N; BDBM50060425; Benzyl-{(S)-1-[2-(5-[1,2,4]triazol-4-yl-1H-indol-3-yl)-ethyl]-pyrrolidin-3-ylmethyl}-amine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

400.5

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C24H28N6
IUPAC Name: N-benzyl-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine
Canonical SMILES: C1CN(C[C@@H]1CNCC2=CC=CC=C2)CCC3=CNC4=C3C=C(C=C4)N5C=NN=C5
InChI: InChI=1S/C24H28N6/c1-2-4-19(5-3-1)13-25-14-20-8-10-29(16-20)11-9-21-15-26-24-7-6-22(12-23(21)24)30-17-27-28-18-30/h1-7,12,15,17-18,20,25-26H,8-11,13-14,16H2/t20-/m0/s1
InChIKey: JCFDYNJSFCXYRT-FQEVSTJZSA-N

Cross-matching ID

PubChem CID: 10386282
TTD ID: D0V7OO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1D receptor (HTR1D)	TT6MSOK	5HT1D_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	3-(Piperazinylpropyl)indoles: selective, orally bioavailable h5-HT1D receptor agonists as potential antimigraine agents. J Med Chem. 1999 Feb 25;42(4):691-705.