4-amino-5-chloro-2-methoxy-N-((1R,5R)-8-((tetrahydrofuran-2-yl)methyl)-8-azabicyclo[3.2.1]octan-3-yl)benzamide

ID: ALA3349061

Chembl Id: CHEMBL3349061

PubChem CID: 54769171

Max Phase: Preclinical

Molecular Formula: C20H28ClN3O3

Molecular Weight: 393.92

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1

Standard InChI:  InChI=1S/C20H28ClN3O3/c1-26-19-10-18(22)17(21)9-16(19)20(25)23-12-7-13-4-5-14(8-12)24(13)11-15-3-2-6-27-15/h9-10,12-15H,2-8,11,22H2,1H3,(H,23,25)/t12-,13+,14-,15?

Standard InChI Key:  ZCAJSDJHROYKRV-SPNCFVGKSA-N

Associated Targets(non-human)

Htr1a Serotonin 1a (5-HT1a) receptor (8655 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Htr2a Serotonin 2a (5-HT2a) receptor (3540 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Drd2 Dopamine D2 receptor (7893 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Drd2 Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a) (89 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

Calculated Properties

Molecular Weight: 393.92Molecular Weight (Monoisotopic): 393.1819AlogP: 2.83#Rotatable Bonds: 5
Polar Surface Area: 76.82Molecular Species: BASEHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.21CX LogP: 1.64CX LogD: -0.17
Aromatic Rings: 1Heavy Atoms: 27QED Weighted: 0.75Np Likeness Score: -0.91

References

1. Słowiński T, Stefanowicz J, Dawidowski M, Kleps J, Czuczwar S, Andres-Mach M, Łuszczki JJ, Nowak G, Stachowicz K, Szewczyk B, Sławińska A, Mazurek AP, Mazurek A, Pluciński F, Wolska I, Herold F..  (2011)  Synthesis and biological investigation of potential atypical antipsychotics with a tropane core. Part 1.,  46  (9): [PMID:21816515] [10.1016/j.ejmech.2011.07.022]

Source