N-(2-[5-methoxy-1-methyl-1H-indol-3-yl]propyl)butanamide

ID: ALA377101

Chembl Id: CHEMBL377101

PubChem CID: 11652196

Max Phase: Preclinical

Molecular Formula: C17H24N2O2

Molecular Weight: 288.39

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCC(=O)NCC(C)c1cn(C)c2ccc(OC)cc12

Standard InChI:  InChI=1S/C17H24N2O2/c1-5-6-17(20)18-10-12(2)15-11-19(3)16-8-7-13(21-4)9-14(15)16/h7-9,11-12H,5-6,10H2,1-4H3,(H,18,20)

Standard InChI Key:  ZFSSJAYMUBNQRS-UHFFFAOYSA-N

Associated Targets(Human)

MTNR1A Tclin Melatonin receptor 1A (2519 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MTNR1B Tclin Melatonin receptor 1B (2168 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MTNR1A Tclin Melatonin receptor (989 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Melanophore (216 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 288.39Molecular Weight (Monoisotopic): 288.1838AlogP: 3.21#Rotatable Bonds: 6
Polar Surface Area: 43.26Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 2.88CX LogD: 2.88
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.89Np Likeness Score: -0.81

References

1. Tsotinis A, Vlachou M, Papahatjis DP, Calogeropoulou T, Nikas SP, Garratt PJ, Piccio V, Vonhoff S, Davidson K, Teh MT, Sugden D..  (2006)  Mapping the melatonin receptor. 7. Subtype selective ligands based on beta-substituted N-acyl-5-methoxytryptamines and beta-substituted N-acyl-5-methoxy-1-methyltryptamines.,  49  (12): [PMID:16759094] [10.1021/jm0512544]

Source