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Erythronolide A O-((1-(2-(N-Methylcarbamoylguanidino)-ethyl)-1H-1,2,3-triazol-4-yl)methyl)oxime ID: ALA3577611
Chembl Id: CHEMBL3577611
PubChem CID: 122177894
Max Phase: Preclinical
Molecular Formula: C29H52N8O9
Molecular Weight: 656.78
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)/C(=N\OCc2cn(CCNC(=N)NC(=O)NC)nn2)[C@H](C)[C@@H](O)[C@]1(C)O
Standard InChI: InChI=1S/C29H52N8O9/c1-9-20-29(7,44)24(40)16(3)21(15(2)12-28(6,43)23(39)17(4)22(38)18(5)25(41)46-20)35-45-14-19-13-37(36-34-19)11-10-32-26(30)33-27(42)31-8/h13,15-18,20,22-24,38-40,43-44H,9-12,14H2,1-8H3,(H4,30,31,32,33,42)/b35-21+/t15-,16+,17+,18-,20-,22+,23-,24-,28-,29-/m1/s1
Standard InChI Key: NIHSWNXJYCZKTJ-VADWTTCVSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: 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: 656.78Molecular Weight (Monoisotopic): 656.3857AlogP: -0.54#Rotatable Bonds: 7Polar Surface Area: 256.76Molecular Species: BASEHBA: 14HBD: 9#RO5 Violations: 3HBA (Lipinski): 17HBD (Lipinski): 9#RO5 Violations (Lipinski): 3CX Acidic pKa: 11.38CX Basic pKa: 9.51CX LogP: -0.38CX LogD: -2.18Aromatic Rings: 1Heavy Atoms: 46QED Weighted: 0.08Np Likeness Score: 0.59
References 1. Sugawara A, Maita N, Gouda H, Yamamoto T, Hirose T, Kimura S, Saito Y, Nakano H, Kasai T, Nakano H, Shiomi K, Hirono S, Watanabe T, Taniguchi H, Omura S, Sunazuka T.. (2015) Creation of Customized Bioactivity within a 14-Membered Macrolide Scaffold: Design, Synthesis, and Biological Evaluation Using a Family-18 Chitinase., 58 (12): [PMID:26030312 ] [10.1021/acs.jmedchem.5b00175 ]