ID: ALA1518735
Chembl Id: CHEMBL1518735
Cas Number: 7545-59-7
PubChem CID: 690129
Max Phase: Preclinical
Molecular Formula: C11H11NO2
Molecular Weight: 189.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCc1ccc(O)c2ncccc12
Standard InChI: InChI=1S/C11H11NO2/c1-14-7-8-4-5-10(13)11-9(8)3-2-6-12-11/h2-6,13H,7H2,1H3
Standard InChI Key: YNADRYIGLPRUCC-UHFFFAOYSA-N
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| Natural Product: Yes | 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 |
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| Molecular Weight: 189.21 | Molecular Weight (Monoisotopic): 189.0790 | AlogP: 2.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.81 | CX Basic pKa: 4.43 | CX LogP: 1.70 | CX LogD: 1.69 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.79 | Np Likeness Score: -0.31 |
| 1. PubChem BioAssay data set, |
| 2. Warner VD, Sane JN, Mirth DB, Turesky SS, Soloway B.. (1976) Synthesis and in vitro evaluation of 8-hydroxyquinoline analogs as inhibitors of dental plaque., 19 (1): [PMID:812992] [10.1021/jm00223a031] |
| 3. Borchardt RT, Thakker DR, Warner VD, Mirth DB, Sane JN.. (1976) Catechol O-methyltransferase. 8. Structure-activity relationships for inhibtion by 8-hydroxyquinolines., 19 (4): [PMID:817025] [10.1021/jm00226a025] |
| 4. Pape VFS, Palkó R, Tóth S, Szabó MJ, Sessler J, Dormán G, Enyedy ÉA, Soós T, Szatmári I, Szakács G.. (2022) Structure-Activity Relationships of 8-Hydroxyquinoline-Derived Mannich Bases with Tertiary Amines Targeting Multidrug-Resistant Cancer., 65 (11.0): [PMID:35613553] [10.1021/acs.jmedchem.2c00076] |
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