ID: ALA4578159
Chembl Id: CHEMBL4578159
PubChem CID: 132510886
Max Phase: Preclinical
Molecular Formula: C18H25BrN2
Molecular Weight: 349.32
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCn1cc(CN2CCCCC2)c2cc(Br)ccc21
Standard InChI: InChI=1S/C18H25BrN2/c1-2-3-11-21-14-15(13-20-9-5-4-6-10-20)17-12-16(19)7-8-18(17)21/h7-8,12,14H,2-6,9-11,13H2,1H3
Standard InChI Key: MNDUZCSWXWDMGB-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: 349.32 | Molecular Weight (Monoisotopic): 348.1201 | AlogP: 5.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 8.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.71 | CX LogP: 5.18 | CX LogD: 4.70 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -1.57 |
| 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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