| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5283325
Max Phase: Preclinical
Molecular Formula: C21H18ClN3O
Molecular Weight: 363.85
Associated Items:
Representations
Canonical SMILES: CC1CN(c2nc3ccccc3c3c2-c2ccc(Cl)cc2C3=O)CCN1
Standard InChI: InChI=1S/C21H18ClN3O/c1-12-11-25(9-8-23-12)21-19-14-7-6-13(22)10-16(14)20(26)18(19)15-4-2-3-5-17(15)24-21/h2-7,10,12,23H,8-9,11H2,1H3
Standard InChI Key: CMCVGIROUQJQKT-UHFFFAOYSA-N
Associated Targets(Human)
CAKI-1 44928 Activities
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 363.85 | Molecular Weight (Monoisotopic): 363.1138 | AlogP: 3.90 | #Rotatable Bonds: 1 |
| Polar Surface Area: 45.23 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.75 | CX LogP: 4.45 | CX LogD: 3.09 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.56 | Np Likeness Score: -0.35 |
References
| 1. Lauria A, La Monica G, Bono A, Martorana A.. (2021) Quinoline anticancer agents active on DNA and DNA-interacting proteins: From classical to emerging therapeutic targets., 220 [PMID:34052677] [10.1016/j.ejmech.2021.113555] |
Source
Source(1):