ID: ALA4585850
Chembl Id: CHEMBL4585850
PubChem CID: 155566762
Max Phase: Preclinical
Molecular Formula: C19H27ClN2
Molecular Weight: 318.89
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1ccc2c(c1)c(CN1CCCCC1)cn2CCCCCl
Standard InChI: InChI=1S/C19H27ClN2/c1-16-7-8-19-18(13-16)17(14-21-10-4-2-5-11-21)15-22(19)12-6-3-9-20/h7-8,13,15H,2-6,9-12,14H2,1H3
Standard InChI Key: WALOOTYFCHTOHH-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 |
|---|
| Molecular Weight: 318.89 | Molecular Weight (Monoisotopic): 318.1863 | AlogP: 4.95 | #Rotatable Bonds: 6 |
| 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: 9.10 | CX LogP: 4.84 | CX LogD: 3.14 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.54 | Np Likeness Score: -1.54 |
| 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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