ID: ALA4591052
Chembl Id: CHEMBL4591052
PubChem CID: 154488119
Max Phase: Preclinical
Molecular Formula: C14H15BrN2
Molecular Weight: 291.19
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C#CCn1cc(CN(C)C)c2cc(Br)ccc21
Standard InChI: InChI=1S/C14H15BrN2/c1-4-7-17-10-11(9-16(2)3)13-8-12(15)5-6-14(13)17/h1,5-6,8,10H,7,9H2,2-3H3
Standard InChI Key: DBRHSMZHSWEION-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: 291.19 | Molecular Weight (Monoisotopic): 290.0419 | AlogP: 3.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 8.17 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.89 | CX LogP: 3.23 | CX LogD: 1.74 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: -1.65 |
| 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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