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ID: ALA4743677
Max Phase: Preclinical
Molecular Formula: C20H31NO4
Molecular Weight: 349.47
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: CCCCCCCCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
Standard InChI: InChI=1S/C20H31NO4/c1-4-5-6-7-8-9-14-25-17-12-10-16(11-13-17)19(22)21-18(15(2)3)20(23)24/h10-13,15,18H,4-9,14H2,1-3H3,(H,21,22)(H,23,24)/t18-/m0/s1
Standard InChI Key: JIIPBCFIUGBDHZ-SFHVURJKSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 349.47Molecular Weight (Monoisotopic): 349.2253AlogP: 4.26#Rotatable Bonds: 12Polar Surface Area: 75.63Molecular Species: ACIDHBA: 3HBD: 2#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 3.41CX Basic pKa: CX LogP: 4.93CX LogD: 1.53Aromatic Rings: 1Heavy Atoms: 25QED Weighted: 0.55Np Likeness Score: -0.41
References 1. Peiretti F,Montanari R,Capelli D,Bonardo B,Colson C,Amri EZ,Grimaldi M,Balaguer P,Ito K,Roeder RG,Pochetti G,Brunel JM. (2020) A Novel N-Substituted Valine Derivative with Unique Peroxisome Proliferator-Activated Receptor γ Binding Properties and Biological Activities., 63 (21): [PMID:33142057 ] [10.1021/acs.jmedchem.0c01555 ]
