ID: ALA4289783

Max Phase: Preclinical

Molecular Formula: C27H27F2N3

Molecular Weight: 431.53

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Fc1ccc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2ccccc2)c1

Standard InChI:  InChI=1S/C27H27F2N3/c28-22-8-10-26-24(17-22)21(19-30-26)7-4-12-31-13-15-32(16-14-31)27-11-9-23(29)18-25(27)20-5-2-1-3-6-20/h1-3,5-6,8-11,17-19,30H,4,7,12-16H2

Standard InChI Key:  GPVZPQVIHIFYGO-UHFFFAOYSA-N

Associated Targets(Human)

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Slc6a4 Serotonin transporter (6087 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 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

Properties

Molecular Weight: 431.53Molecular Weight (Monoisotopic): 431.2173AlogP: 5.87#Rotatable Bonds: 6
Polar Surface Area: 22.27Molecular Species: BASEHBA: 2HBD: 1
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 8.67CX LogP: 6.42CX LogD: 5.12
Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.41Np Likeness Score: -0.99

References

1. Gu ZS, Zhou AN, Xiao Y, Zhang QW, Li JQ..  (2018)  Synthesis and antidepressant-like activity of novel aralkyl piperazine derivatives targeting SSRI/5-HT1A/5-HT7.,  144  [PMID:29291438] [10.1016/j.ejmech.2017.12.063]
2. Yuan RX, Jiang KY, Wu JW, Zhang ZX, Li MS, Li JQ, Ni F..  (2022)  Synthesis and antidepressant activity of novel 1-(1-benzoylpiperidin-4-yl) methanamine derivatives selectively targeting SSRI/5-HT1A.,  76  [PMID:36202190] [10.1016/j.bmcl.2022.129006]

Source