[5-(2,4-dichlorophenyl)-2-methyl-1-phenyl-1H-pyrrol-3ylmethyl]methylamine

ID: ALA5272733

Chembl Id: CHEMBL5272733

Max Phase: Preclinical

Molecular Formula: C19H18Cl2N2

Molecular Weight: 345.27

Associated Items:

Names and Identifiers

Canonical SMILES:  CNCc1cc(-c2ccc(Cl)cc2Cl)n(-c2ccccc2)c1C

Standard InChI:  InChI=1S/C19H18Cl2N2/c1-13-14(12-22-2)10-19(17-9-8-15(20)11-18(17)21)23(13)16-6-4-3-5-7-16/h3-11,22H,12H2,1-2H3

Standard InChI Key:  YSFDHYNBOBMQRN-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5272733

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Associated Targets(Human)

SLC6A4 Tclin Serotonin transporter (12625 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 345.27Molecular Weight (Monoisotopic): 344.0847AlogP: 5.48#Rotatable Bonds: 4
Polar Surface Area: 16.96Molecular Species: BASEHBA: 2HBD: 1
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 9.29CX LogP: 5.47CX LogD: 3.59
Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.66Np Likeness Score: -1.02

References

1. Wunnava AUR, Kurati SP, Eswar Kumar K, Muthyala MKK..  (2023)  Design, synthesis and evaluation of 1-(1,5-bis(4-substituted phenyl)-2-methyl-1H-pyrrol-3-yl)-N-methylmethanamines as SERT inhibitors with potential antidepressant action.,  14  (2.0): [PMID:36846366] [10.1039/d2md00243d]

Source