ID: ALA2376842

Max Phase: Preclinical

Molecular Formula: C22H25N5O

Molecular Weight: 375.48

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CN(C(=O)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1)C1CCCCC1

Standard InChI:  InChI=1S/C22H25N5O/c1-26(20-10-6-3-7-11-20)22(28)27-24-21(23-25-27)16-17-12-14-19(15-13-17)18-8-4-2-5-9-18/h2,4-5,8-9,12-15,20H,3,6-7,10-11,16H2,1H3

Standard InChI Key:  LLRSVFMJVIEWCG-UHFFFAOYSA-N

Associated Targets(Human)

Transient receptor potential cation channel subfamily A member 1 1847 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Vanilloid receptor 8273 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Monoglyceride lipase 1909 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Transient receptor potential cation channel subfamily A member 1 1003 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Anandamide amidohydrolase 3907 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: 375.48Molecular Weight (Monoisotopic): 375.2059AlogP: 4.16#Rotatable Bonds: 4
Polar Surface Area: 63.91Molecular Species: NEUTRALHBA: 5HBD: 0
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 4.99CX LogD: 4.99
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.69Np Likeness Score: -1.05

References

1. Ortar G, Morera E, De Petrocellis L, Ligresti A, Schiano Moriello A, Morera L, Nalli M, Ragno R, Pirolli A, Di Marzo V..  (2013)  Biaryl tetrazolyl ureas as inhibitors of endocannabinoid metabolism: modulation at the N-portion and distal phenyl ring.,  63  [PMID:23474898] [10.1016/j.ejmech.2013.02.005]

Source