ID: ALA5201091

Max Phase: Preclinical

Molecular Formula: C18H21ClN2O4S

Molecular Weight: 396.90

Associated Items:

Representations

Canonical SMILES:  O=C(O)CCC(=O)OCCC1CCN(c2nc3ccc(Cl)cc3s2)CC1

Standard InChI:  InChI=1S/C18H21ClN2O4S/c19-13-1-2-14-15(11-13)26-18(20-14)21-8-5-12(6-9-21)7-10-25-17(24)4-3-16(22)23/h1-2,11-12H,3-10H2,(H,22,23)

Standard InChI Key:  ZNLHJOCZKNCXMZ-UHFFFAOYSA-N

Associated Targets(Human)

PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPARD Tchem Peroxisome proliferator-activated receptor delta (6293 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 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

Properties

Molecular Weight: 396.90Molecular Weight (Monoisotopic): 396.0911AlogP: 3.96#Rotatable Bonds: 7
Polar Surface Area: 79.73Molecular Species: ACIDHBA: 6HBD: 1
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 4.21CX Basic pKa: 2.47CX LogP: 3.78CX LogD: 0.89
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.71Np Likeness Score: -1.41

References

1. Kato T, Ohara T, Suzuki N, Muto S, Tokuyama R, Mizutani M, Fukasawa H, Matsumura KI, Itai A..  (2022)  Discovery and structure-based design of a new series of potent and selective PPARδ agonists utilizing a virtual screening method.,  59  [PMID:35063634] [10.1016/j.bmcl.2022.128567]

Source