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Talaroenamine F15 ID: ALA5200152
Chembl Id: CHEMBL5200152
PubChem CID: 168292005
Max Phase: Preclinical
Molecular Formula: C15H13BrFNO3
Molecular Weight: 354.17
Associated Items:
Names and Identifiers Canonical SMILES: CC1=CC(=O)[C@@](C)(O)C(=O)/C1=C\Nc1ccc(F)cc1Br
Standard InChI: InChI=1S/C15H13BrFNO3/c1-8-5-13(19)15(2,21)14(20)10(8)7-18-12-4-3-9(17)6-11(12)16/h3-7,18,21H,1-2H3/b10-7-/t15-/m1/s1
Standard InChI Key: YZMODICOLKFWDA-YYRKOSNBSA-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: 354.17Molecular Weight (Monoisotopic): 353.0063AlogP: 2.73#Rotatable Bonds: 2Polar Surface Area: 66.40Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.52CX Basic pKa: ┄CX LogP: 2.99CX LogD: 2.99Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.63Np Likeness Score: -0.21
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 ]
