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Biseokeaniamide B ID: ALA4207391
Chembl Id: CHEMBL4207391
PubChem CID: 139589700
Max Phase: Preclinical
Molecular Formula: C41H63N7O6S
Molecular Weight: 782.06
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCC(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)Cc1nccs1)C(C)C)C(C)C
Standard InChI: InChI=1S/C41H63N7O6S/c1-11-16-34(49)47(10)36(28(6)7)41(54)48-21-15-19-31(48)39(52)46(9)32(24-29-17-13-12-14-18-29)38(51)43-30(23-26(2)3)37(50)44-35(27(4)5)40(53)45(8)25-33-42-20-22-55-33/h12-14,17-18,20,22,26-28,30-32,35-36H,11,15-16,19,21,23-25H2,1-10H3,(H,43,51)(H,44,50)/t30-,31-,32-,35-,36-/m0/s1
Standard InChI Key: CHXLGCMMIDZPRB-XGQIDOAOSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 782.06Molecular Weight (Monoisotopic): 781.4561AlogP: 4.12#Rotatable Bonds: 19Polar Surface Area: 152.33Molecular Species: NEUTRALHBA: 8HBD: 2#RO5 Violations: 1HBA (Lipinski): 13HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 11.92CX Basic pKa: 2.19CX LogP: 3.74CX LogD: 3.74Aromatic Rings: 2Heavy Atoms: 55QED Weighted: 0.22Np Likeness Score: -0.55
References 1. Iwasaki A, Tadenuma T, Sumimoto S, Ohshiro T, Ozaki K, Kobayashi K, Teruya T, Tomoda H, Suenaga K.. (2017) Biseokeaniamides A, B, and C, Sterol O-Acyltransferase Inhibitors from an Okeania sp. Marine Cyanobacterium., 80 (4): [PMID:28294609 ] [10.1021/acs.jnatprod.7b00137 ]