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Talaroenamine F2 ID: ALA5186315
Chembl Id: CHEMBL5186315
PubChem CID: 168280278
Max Phase: Preclinical
Molecular Formula: C16H15NO5
Molecular Weight: 301.30
Associated Items:
Names and Identifiers Canonical SMILES: CC1=CC(=O)[C@@](C)(O)C(=O)/C1=C\Nc1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C16H15NO5/c1-9-7-13(18)16(2,22)14(19)12(9)8-17-11-5-3-10(4-6-11)15(20)21/h3-8,17,22H,1-2H3,(H,20,21)/b12-8-/t16-/m1/s1
Standard InChI Key: UKUJRNPGXHHDNM-IYCSXQJISA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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
Calculated Properties Molecular Weight: 301.30Molecular Weight (Monoisotopic): 301.0950AlogP: 1.53#Rotatable Bonds: 3Polar Surface Area: 103.70Molecular Species: ACIDHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.66CX Basic pKa: ┄CX LogP: 1.73CX LogD: -0.94Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.58Np Likeness Score: 0.34
References 1. Zhang Z, He X, Zhang X, Li D, Wu G, Liu Z, Niu C, Yang L, Song W, Li Z, Wang Z.. (2022) Production of Multiple Talaroenamines from Penicillium malacosphaerulum via One-Pot/Two-Stage Precursor-Directed Biosynthesis., 85 (9.0): [PMID:35993848 ] [10.1021/acs.jnatprod.2c00394 ]