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Methyl 11-(hexylamino)undecanoate ID: ALA3786909
Chembl Id: CHEMBL3786909
PubChem CID: 127030666
Max Phase: Preclinical
Molecular Formula: C18H37NO2
Molecular Weight: 299.50
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCNCCCCCCCCCCC(=O)OC
Standard InChI: InChI=1S/C18H37NO2/c1-3-4-5-13-16-19-17-14-11-9-7-6-8-10-12-15-18(20)21-2/h19H,3-17H2,1-2H3
Standard InChI Key: GWDSBQKAJRWYGZ-UHFFFAOYSA-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: 299.50Molecular Weight (Monoisotopic): 299.2824AlogP: 4.84#Rotatable Bonds: 16Polar Surface Area: 38.33Molecular Species: BASEHBA: 3HBD: 1#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 10.75CX LogP: 5.28CX LogD: 2.29Aromatic Rings: 0Heavy Atoms: 21QED Weighted: 0.33Np Likeness Score: 0.15
References 1. Yasa SR, Kaki SS, Poornachandra Y, Kumar CG, Penumarthy V.. (2016) Synthesis, characterization, antimicrobial and biofilm inhibitory studies of new esterquats., 26 (8): [PMID:26965863 ] [10.1016/j.bmcl.2016.03.002 ]
