ID: ALA256856
Chembl Id: CHEMBL256856
PubChem CID: 10318315
Max Phase: Preclinical
Molecular Formula: C22H25N5S
Molecular Weight: 391.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)CCNc1nc2c(Nc3ccccc3)c3ccccc3nc2s1
Standard InChI: InChI=1S/C22H25N5S/c1-3-27(4-2)15-14-23-22-26-20-19(24-16-10-6-5-7-11-16)17-12-8-9-13-18(17)25-21(20)28-22/h5-13H,3-4,14-15H2,1-2H3,(H,23,26)(H,24,25)
Standard InChI Key: QBWYMYUODJLMLR-UHFFFAOYSA-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: 391.54 | Molecular Weight (Monoisotopic): 391.1831 | AlogP: 5.34 | #Rotatable Bonds: 8 |
| Polar Surface Area: 53.08 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.16 | CX LogP: 4.97 | CX LogD: 3.21 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.42 | Np Likeness Score: -1.55 |
| 1. Loza-Mejía MA, Maldonado-Hernández K, Rodríguez-Hernández F, Rodríguez-Sotres R, González-Sánchez I, Quintero A, Solano JD, Lira-Rocha A.. (2008) Synthesis, cytotoxic evaluation, and DNA binding of novel thiazolo[5,4-b]quinoline derivatives., 16 (3): [PMID:18035542] [10.1016/j.bmc.2007.10.084] |
| 2. Loza-Mejía MA, Olvera-Vázquez S, Maldonado-Hernández K, Guadarrama-Salgado T, González-Sánchez I, Rodríguez-Hernández F, Solano JD, Rodríguez-Sotres R, Lira-Rocha A.. (2009) Synthesis, cytotoxic activity, DNA topoisomerase-II inhibition, molecular modeling and structure-activity relationship of 9-anilinothiazolo[5,4-b]quinoline derivatives., 17 (9): [PMID:19364657] [10.1016/j.bmc.2009.03.052] |
| 3. 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] |
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