ID: ALA4578824
Chembl Id: CHEMBL4578824
PubChem CID: 154488120
Max Phase: Preclinical
Molecular Formula: C20H30BrN3
Molecular Weight: 392.39
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(C)Cc1cn(CCCCN2CCCCC2)c2ccc(Br)cc12
Standard InChI: InChI=1S/C20H30BrN3/c1-22(2)15-17-16-24(20-9-8-18(21)14-19(17)20)13-7-6-12-23-10-4-3-5-11-23/h8-9,14,16H,3-7,10-13,15H2,1-2H3
Standard InChI Key: LXNBYSGDVOCNCF-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 392.39 | Molecular Weight (Monoisotopic): 391.1623 | AlogP: 4.73 | #Rotatable Bonds: 7 |
| Polar Surface Area: 11.41 | Molecular Species: BASE | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.96 | CX LogP: 4.45 | CX LogD: 0.52 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -1.55 |
| 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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