N-(Benzo[d]thiazol-6-yl)-N-methyl-4-(quinolin-2-ylmethoxy)benzamide

ID: ALA2419555

Chembl Id: CHEMBL2419555

PubChem CID: 56596127

Max Phase: Preclinical

Molecular Formula: C25H19N3O2S

Molecular Weight: 425.51

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C(=O)c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc2ncsc2c1

Standard InChI:  InChI=1S/C25H19N3O2S/c1-28(20-10-13-23-24(14-20)31-16-26-23)25(29)18-7-11-21(12-8-18)30-15-19-9-6-17-4-2-3-5-22(17)27-19/h2-14,16H,15H2,1H3

Standard InChI Key:  BCLAHJZPHRQPQR-UHFFFAOYSA-N

Associated Targets(Human)

Liver microsomes (16955 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDE9A Tchem Phosphodiesterase 9A (1131 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDE4D Tclin Phosphodiesterase 4D (3546 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDE3A Tclin Phosphodiesterase 3A (3309 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDE2A Tclin Phosphodiesterase 2A (1799 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDE10A Tclin Phosphodiesterase 10A (5542 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Liver microsomes (8692 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: 425.51Molecular Weight (Monoisotopic): 425.1198AlogP: 5.70#Rotatable Bonds: 5
Polar Surface Area: 55.32Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 3.23CX LogP: 4.88CX LogD: 4.88
Aromatic Rings: 5Heavy Atoms: 31QED Weighted: 0.36Np Likeness Score: -1.59

References

1. Kilburn JP, Kehler J, Langgård M, Erichsen MN, Leth-Petersen S, Larsen M, Christoffersen CT, Nielsen J..  (2013)  N-Methylanilide and N-methylbenzamide derivatives as phosphodiesterase 10A (PDE10A) inhibitors.,  21  (19): [PMID:23978358] [10.1016/j.bmc.2013.07.030]

Source