ID: ALA4583861
Chembl Id: CHEMBL4583861
PubChem CID: 155565912
Max Phase: Preclinical
Molecular Formula: C20H27BrN2O2
Molecular Weight: 407.35
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCOC(=O)CCCn1cc(CN2CCCCC2)c2cc(Br)ccc21
Standard InChI: InChI=1S/C20H27BrN2O2/c1-2-25-20(24)7-6-12-23-15-16(14-22-10-4-3-5-11-22)18-13-17(21)8-9-19(18)23/h8-9,13,15H,2-7,10-12,14H2,1H3
Standard InChI Key: CNGAYQLORBGMNE-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 407.35 | Molecular Weight (Monoisotopic): 406.1256 | AlogP: 4.73 | #Rotatable Bonds: 7 |
| Polar Surface Area: 34.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.73 | CX LogP: 4.36 | CX LogD: 3.86 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -1.37 |
| 1. Lajarín-Cuesta R, Nanclares C, Arranz-Tagarro JA, González-Lafuente L, Arribas RL, Araujo de Brito M, Gandía L, de Los Ríos C.. (2016) Gramine Derivatives Targeting Ca(2+) Channels and Ser/Thr Phosphatases: A New Dual Strategy for the Treatment of Neurodegenerative Diseases., 59 (13): [PMID:27280380] [10.1021/acs.jmedchem.6b00478] |
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