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nematophin ID: ALA487932
Chembl Id: CHEMBL487932
PubChem CID: 44585563
Max Phase: Preclinical
Molecular Formula: C16H20N2O2
Molecular Weight: 272.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Synonyms: Nematophin | CHEMBL487932
Canonical SMILES: CC[C@H](C)C(=O)C(=O)NCCc1c[nH]c2ccccc12
Standard InChI: InChI=1S/C16H20N2O2/c1-3-11(2)15(19)16(20)17-9-8-12-10-18-14-7-5-4-6-13(12)14/h4-7,10-11,18H,3,8-9H2,1-2H3,(H,17,20)/t11-/m0/s1
Standard InChI Key: NIQUZFQMNMNAMD-NSHDSACASA-N
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: 272.35Molecular Weight (Monoisotopic): 272.1525AlogP: 2.44#Rotatable Bonds: 6Polar Surface Area: 61.96Molecular Species: NEUTRALHBA: 2HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.55CX Basic pKa: ┄CX LogP: 3.28CX LogD: 3.28Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.79Np Likeness Score: -0.21
References 1. Lang G, Kalvelage T, Peters A, Wiese J, Imhoff JF.. (2008) Linear and cyclic peptides from the entomopathogenic bacterium Xenorhabdus nematophilus., 71 (6): [PMID:18491867 ] [10.1021/np800053n ]
