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ID: ALA1254426
Max Phase: Preclinical
Molecular Formula: C27H30N2O2
Molecular Weight: 414.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(CC(C)C)cc(-c3cc4c(C(C)C)cccc4nc3OC)cc2n1
Standard InChI: InChI=1S/C27H30N2O2/c1-16(2)12-18-13-19(14-25-21(18)10-11-26(28-25)30-5)22-15-23-20(17(3)4)8-7-9-24(23)29-27(22)31-6/h7-11,13-17H,12H2,1-6H3
Standard InChI Key: GBIMPPSLQDRNPO-UHFFFAOYSA-N
Associated Targets(Human)
Bcl-xL/BAK 60 Activities
Bcl-xL/BAX 4 Activities
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Bcl-xL/BH3-interacting domain death agonist 15 Activities
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Bcl-xL/Bcl-2-like protein 11 53 Activities
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Bcl-xL/Bcl-2-binding component 3 27 Activities
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Molecule Features
| 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 |
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: 414.55 | Molecular Weight (Monoisotopic): 414.2307 | AlogP: 6.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 44.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.74 | CX LogP: 7.74 | CX LogD: 7.74 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.35 | Np Likeness Score: -0.36 |
References
| 1. Broch S, Hénon H, Debaud AL, Fogeron ML, Bonnefoy-Bérard N, Anizon F, Moreau P.. (2010) Synthesis and biological activities of new di- and trimeric quinoline derivatives., 18 (19): [PMID:20800501] [10.1016/j.bmc.2010.07.029] |
Source
Source(1):