N-(4-Hydroxy-7-(2-methylpropylsulfonamido)-2-oxo-2H-chromen-3-yl)-3-isopentylbenzamide

ID: ALA4864565

Chembl Id: CHEMBL4864565

PubChem CID: 164624517

Max Phase: Preclinical

Molecular Formula: C25H30N2O6S

Molecular Weight: 486.59

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(NS(=O)(=O)CC(C)C)cc3oc2=O)c1

Standard InChI:  InChI=1S/C25H30N2O6S/c1-15(2)8-9-17-6-5-7-18(12-17)24(29)26-22-23(28)20-11-10-19(13-21(20)33-25(22)30)27-34(31,32)14-16(3)4/h5-7,10-13,15-16,27-28H,8-9,14H2,1-4H3,(H,26,29)

Standard InChI Key:  XCKXKVCYJBWRCJ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4864565

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Associated Targets(Human)

MAP1LC3A Tbio Microtubule-associated proteins 1A/1B light chain 3A (108 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAP1LC3B Tbio Microtubule-associated proteins 1A/1B light chain 3B (114 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 486.59Molecular Weight (Monoisotopic): 486.1825AlogP: 4.74#Rotatable Bonds: 9
Polar Surface Area: 125.71Molecular Species: ACIDHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 5.58CX Basic pKa: CX LogP: 3.72CX LogD: 1.93
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.38Np Likeness Score: -0.75

References

1. Hartmann M, Huber J, Kramer JS, Heering J, Pietsch L, Stark H, Odadzic D, Bischoff I, Fürst R, Schröder M, Akutsu M, Chaikuad A, Dötsch V, Knapp S, Biondi RM, Rogov VV, Proschak E..  (2021)  Demonstrating Ligandability of the LC3A and LC3B Adapter Interface.,  64  (7.0): [PMID:33769048] [10.1021/acs.jmedchem.0c01564]

Source