ID: ALA241908
Chembl Id: CHEMBL241908
Cas Number: 72507-30-3
PubChem CID: 6014368
Max Phase: Preclinical
Molecular Formula: C17H12ClNO
Molecular Weight: 281.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1cccc2ccc(/C=C/c3ccc(Cl)cc3)nc12
Standard InChI: InChI=1S/C17H12ClNO/c18-14-8-4-12(5-9-14)6-10-15-11-7-13-2-1-3-16(20)17(13)19-15/h1-11,20H/b10-6+
Standard InChI Key: DMHGGQSGDKMLCZ-UXBLZVDNSA-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: 281.74 | Molecular Weight (Monoisotopic): 281.0607 | AlogP: 4.76 | #Rotatable Bonds: 2 |
| Polar Surface Area: 33.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.82 | CX Basic pKa: 4.28 | CX LogP: 5.00 | CX LogD: 4.99 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: -0.55 |
| 1. Musiol R, Jampilek J, Kralova K, Richardson DR, Kalinowski D, Podeszwa B, Finster J, Niedbala H, Palka A, Polanski J.. (2007) Investigating biological activity spectrum for novel quinoline analogues., 15 (3): [PMID:17142046] [10.1016/j.bmc.2006.11.020] |
| 2. Mrozek-Wilczkiewicz A, Kalinowski DS, Musiol R, Finster J, Szurko A, Serafin K, Knas M, Kamalapuram SK, Kovacevic Z, Jampilek J, Ratuszna A, Rzeszowska-Wolny J, Richardson DR, Polanski J.. (2010) Investigating the anti-proliferative activity of styrylazanaphthalenes and azanaphthalenediones., 18 (7): [PMID:20303768] [10.1016/j.bmc.2010.02.025] |
| 3. Mrozek-Wilczkiewicz A, Kuczak M, Malarz K, Cieślik W, Spaczyńska E, Musiol R.. (2019) The synthesis and anticancer activity of 2-styrylquinoline derivatives. A p53 independent mechanism of action., 177 [PMID:31158748] [10.1016/j.ejmech.2019.05.061] |
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