ID: ALA4455536
Chembl Id: CHEMBL4455536
PubChem CID: 3502840
Max Phase: Preclinical
Molecular Formula: C18H17ClN2O2S
Molecular Weight: 360.87
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Oc1c(C(c2cccs2)N2CCOCC2)cc(Cl)c2cccnc12
Standard InChI: InChI=1S/C18H17ClN2O2S/c19-14-11-13(18(22)16-12(14)3-1-5-20-16)17(15-4-2-10-24-15)21-6-8-23-9-7-21/h1-5,10-11,17,22H,6-9H2
Standard InChI Key: FWVVEWDVWDDJEG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 360.87 | Molecular Weight (Monoisotopic): 360.0699 | AlogP: 4.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.59 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.61 | CX Basic pKa: 6.43 | CX LogP: 3.59 | CX LogD: 3.53 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -1.72 |
| 1. (2012) Novel Quinoline-Hepcidine Antagonists, |
| 2. 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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