ID: ALA2203439
Chembl Id: CHEMBL2203439
PubChem CID: 71459376
Max Phase: Preclinical
Molecular Formula: C17H16F3N3O2S
Molecular Weight: 383.40
Molecule Type: Small molecule
Associated Items:
Synonyms: [11C]-N-Methyl Lansoprazole | [11C]-N-Methyl Lansoprazole|CHEMBL2203439|OSFITLUTZVXDRB-JVVVGQRLSA-N
Canonical SMILES: Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2n1[11CH3]
Standard InChI: InChI=1S/C17H16F3N3O2S/c1-11-13(21-8-7-15(11)25-10-17(18,19)20)9-26(24)16-22-12-5-3-4-6-14(12)23(16)2/h3-8H,9-10H2,1-2H3/i2-1
Standard InChI Key: OSFITLUTZVXDRB-JVVVGQRLSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 383.40 | Molecular Weight (Monoisotopic): 383.0915 | AlogP: 3.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.16 | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -1.05 |
| 1. Shao X, Carpenter GM, Desmond TJ, Sherman P, Quesada CA, Fawaz M, Brooks AF, Kilbourn MR, Albin RL, Frey KA, Scott PJ.. (2012) Evaluation of [(11)C]N-Methyl Lansoprazole as a Radiopharmaceutical for PET Imaging of Tau Neurofibrillary Tangles., 3 (11): [PMID:24900410] [10.1021/ml300216t] |
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