methyl 2-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)propanoate

ID: ALA4061563

Chembl Id: CHEMBL4061563

Cas Number: 307546-45-8

PubChem CID: 3782756

Max Phase: Preclinical

Molecular Formula: C14H14O5

Molecular Weight: 262.26

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)C(C)Oc1ccc2c(C)cc(=O)oc2c1

Standard InChI:  InChI=1S/C14H14O5/c1-8-6-13(15)19-12-7-10(4-5-11(8)12)18-9(2)14(16)17-3/h4-7,9H,1-3H3

Standard InChI Key:  NPTOZJLCWXEGKK-UHFFFAOYSA-N

Associated Targets(Human)

ALDH2 Tclin Aldehyde dehydrogenase (509 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALDH3A1 Tchem Aldehyde dehydrogenase dimeric NADP-preferring (307 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALDH1A2 Tchem Retinal dehydrogenase 2 (226 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALDH1A3 Tchem Aldehyde dehydrogenase 1A3 (336 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALDH1B1 Tchem Aldehyde dehydrogenase X (80 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Aldh1l1 Cytosolic 10-formyltetrahydrofolate dehydrogenase (6 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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: 262.26Molecular Weight (Monoisotopic): 262.0841AlogP: 2.04#Rotatable Bonds: 3
Polar Surface Area: 65.74Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 2.12CX LogD: 2.12
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.63Np Likeness Score: -0.57

References

1. Buchman CD, Hurley TD..  (2017)  Inhibition of the Aldehyde Dehydrogenase 1/2 Family by Psoralen and Coumarin Derivatives.,  60  (6): [PMID:28219011] [10.1021/acs.jmedchem.6b01825]
2. Li B, Yang K, Liang D, Jiang C, Ma Z..  (2021)  Discovery and development of selective aldehyde dehydrogenase 1A1 (ALDH1A1) inhibitors.,  209  [PMID:33328099] [10.1016/j.ejmech.2020.112940]

Source