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3-(3'-furyl)-aniline ID: ALA222787
Chembl Id: CHEMBL222787
Cas Number: 936249-46-6
PubChem CID: 16203332
Max Phase: Preclinical
Molecular Formula: C10H9NO
Molecular Weight: 159.19
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Nc1cccc(-c2ccoc2)c1
Standard InChI: InChI=1S/C10H9NO/c11-10-3-1-2-8(6-10)9-4-5-12-7-9/h1-7H,11H2
Standard InChI Key: LQDARHFLRKPAMM-UHFFFAOYSA-N
Associated Targets(Human) 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: 159.19Molecular Weight (Monoisotopic): 159.0684AlogP: 2.53#Rotatable Bonds: 1Polar Surface Area: 39.16Molecular Species: NEUTRALHBA: 2HBD: 1#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 3.93CX LogP: 1.93CX LogD: 1.93Aromatic Rings: 2Heavy Atoms: 12QED Weighted: 0.65Np Likeness Score: -0.01
References 1. Lameijer EW, Tromp RA, Spanjersberg RF, Brussee J, Ijzerman AP.. (2007) Designing active template molecules by combining computational de novo design and human chemist's expertise., 50 (8): [PMID:17367122 ] [10.1021/jm061356+ ]
