ASALEY

ID: ALA515587

Max Phase: Preclinical

Molecular Formula: C23H35Cl2N3O4

Molecular Weight: 488.46

Molecule Type: Small molecule

Associated Items:

Representations

Synonyms (1): Asaley
Synonyms from Alternative Forms(1):

    Canonical SMILES:  CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O

    Standard InChI:  InChI=1S/C23H35Cl2N3O4/c1-5-32-23(31)21(14-16(2)3)27-22(30)20(26-17(4)29)15-18-6-8-19(9-7-18)28(12-10-24)13-11-25/h6-9,16,20-21H,5,10-15H2,1-4H3,(H,26,29)(H,27,30)/t20-,21-/m0/s1

    Standard InChI Key:  GBPZYMBDOBODNK-SFTDATJTSA-N

    Associated Targets(non-human)

    Monoamine oxidase A 498 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Monoamine oxidase B 346 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: 488.46Molecular Weight (Monoisotopic): 487.2005AlogP: 3.11#Rotatable Bonds: 14
    Polar Surface Area: 87.74Molecular Species: NEUTRALHBA: 5HBD: 2
    #RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
    CX Acidic pKa: 12.24CX Basic pKa: 1.72CX LogP: 3.55CX LogD: 3.55
    Aromatic Rings: 1Heavy Atoms: 32QED Weighted: 0.31Np Likeness Score: -0.38

    References

    1. Santana L, González-Díaz H, Quezada E, Uriarte E, Yáñez M, Viña D, Orallo F..  (2008)  Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors.,  51  (21): [PMID:18834112] [10.1021/jm800656v]

    Source