DDD00098222

ID: ALA5306397

Chembl Id: CHEMBL5306397

Max Phase: Preclinical

Molecular Formula: C19H17ClN2O4

Molecular Weight: 372.81

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2c(C(=O)O)cnc3c(C)cc(Cl)cc23)cc1OC

Standard InChI:  InChI=1S/C19H17ClN2O4/c1-10-6-11(20)7-13-17(10)21-9-14(19(23)24)18(13)22-12-4-5-15(25-2)16(8-12)26-3/h4-9H,1-3H3,(H,21,22)(H,23,24)

Standard InChI Key:  PLLMJHYKVNGTPJ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5306397

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Associated Targets(non-human)

Aminopeptidase (3328 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 372.81Molecular Weight (Monoisotopic): 372.0877AlogP: 4.66#Rotatable Bonds: 5
Polar Surface Area: 80.68Molecular Species: ACIDHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 2.25CX Basic pKa: 6.40CX LogP: 3.80CX LogD: 2.80
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.68Np Likeness Score: -1.10

References

1. Izquierdo, M; Lin, D; De Rycker, M.  (2023)  RapidFire TcLAP Compounds Screening,  [10.6019/CHEMBL5305021]