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Acremonpeptide B ID: ALA4474547
PubChem CID: 145721239
Max Phase: Preclinical
Molecular Formula: C39H61N9O12
Molecular Weight: 847.97
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O
Standard InChI: InChI=1S/C39H61N9O12/c1-23(2)21-32-38(56)45-33(22-28-13-8-7-9-14-28)39(57)43-31(17-12-20-48(60)27(6)51)37(55)42-30(16-11-19-47(59)26(5)50)36(54)41-29(15-10-18-46(58)25(4)49)35(53)40-24(3)34(52)44-32/h7-9,13-14,23-24,29-33,58-60H,10-12,15-22H2,1-6H3,(H,40,53)(H,41,54)(H,42,55)(H,43,57)(H,44,52)(H,45,56)/t24-,29-,30-,31-,32-,33-/m0/s1
Standard InChI Key: OYHIMWDFLNYBRE-QOEOITBWSA-N
Molfile:
RDKit 2D
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M END Associated Targets(non-human) Molecule Features Natural Product: YesOral: 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
Calculated Properties Molecular Weight: 847.97Molecular Weight (Monoisotopic): 847.4440AlogP: -0.73#Rotatable Bonds: 16Polar Surface Area: 296.22Molecular Species: NEUTRALHBA: 12HBD: 9#RO5 Violations: 3HBA (Lipinski): 21HBD (Lipinski): 9#RO5 Violations (Lipinski): 3CX Acidic pKa: 7.93CX Basic pKa: ┄CX LogP: -2.59CX LogD: -2.71Aromatic Rings: 1Heavy Atoms: 60QED Weighted: 0.07Np Likeness Score: 0.62
References 1. Luo M, Zang R, Wang X, Chen Z, Song X, Ju J, Huang H.. (2019) Natural Hydroxamate-Containing Siderophore Acremonpeptides A-D and an Aluminum Complex of Acremonpeptide D from the Marine-Derived Acremonium persicinum SCSIO 115., 82 (9): [PMID:31503476 ] [10.1021/acs.jnatprod.9b00545 ]
