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ID: ALA1253485
Max Phase: Preclinical
Molecular Formula: C37H37N3O3
Molecular Weight: 571.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1nc2ccccc2cc1-c1cc(C(C)C)c2cc(-c3cc(C(C)C)c4ccc(OC)nc4c3)c(OC)nc2c1
Standard InChI: InChI=1S/C37H37N3O3/c1-8-43-37-29(15-23-11-9-10-12-32(23)39-37)24-17-28(22(4)5)31-20-30(36(42-7)40-34(31)19-24)25-16-27(21(2)3)26-13-14-35(41-6)38-33(26)18-25/h9-22H,8H2,1-7H3
Standard InChI Key: RMZBJOXQEYRXRJ-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: 571.72 | Molecular Weight (Monoisotopic): 571.2835 | AlogP: 9.33 | #Rotatable Bonds: 8 |
| Polar Surface Area: 66.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.74 | CX LogP: 9.90 | CX LogD: 9.90 |
| Aromatic Rings: 6 | Heavy Atoms: 43 | QED Weighted: 0.18 | Np Likeness Score: -0.41 |
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):