(R)-3-((3-acetamido-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl)methyl)-9H-carbazole-9-carboxamide

ID: ALA1934130

Chembl Id: CHEMBL1934130

PubChem CID: 10457264

Max Phase: Preclinical

Molecular Formula: C29H30N4O2

Molecular Weight: 466.59

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H]1CC2(CCN(Cc3ccc4c(c3)c3ccccc3n4C(N)=O)CC2)c2ccccc21

Standard InChI:  InChI=1S/C29H30N4O2/c1-19(34)31-25-17-29(24-8-4-2-7-22(24)25)12-14-32(15-13-29)18-20-10-11-27-23(16-20)21-6-3-5-9-26(21)33(27)28(30)35/h2-11,16,25H,12-15,17-18H2,1H3,(H2,30,35)(H,31,34)/t25-/m1/s1

Standard InChI Key:  WFKZKRWZCHJQIT-RUZDIDTESA-N

Associated Targets(Human)

MCHR2 Tchem Melanin-concentrating hormone receptor 2 (304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCHR1 Tchem Melanin-concentrating hormone receptor 1 (5587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DRD2 Tclin Dopamine D2 receptor (23596 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC6A4 Tclin Serotonin transporter (12625 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Canis familiaris (36305 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rhesus monkey (3147 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: 466.59Molecular Weight (Monoisotopic): 466.2369AlogP: 4.84#Rotatable Bonds: 3
Polar Surface Area: 80.36Molecular Species: BASEHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.45CX LogP: 3.12CX LogD: 1.09
Aromatic Rings: 4Heavy Atoms: 35QED Weighted: 0.45Np Likeness Score: -0.48

References

1. Chen X, Mihalic J, Fan P, Liang L, Lindstrom M, Wong S, Ye Q, Fu Y, Jaen J, Chen JL, Dai K, Li L..  (2012)  Discovery and characterization of a potent and selective antagonist of melanin-concentrating hormone receptor 2.,  22  (1): [PMID:22123324] [10.1016/j.bmcl.2011.10.125]

Source