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ID: ALA4740547
Max Phase: Preclinical
Molecular Formula: C24H25FN2O3
Molecular Weight: 408.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CCCOc1ccc(C(=O)Nc2ccccc2Oc2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C24H25FN2O3/c1-27(2)16-5-17-29-20-12-8-18(9-13-20)24(28)26-22-6-3-4-7-23(22)30-21-14-10-19(25)11-15-21/h3-4,6-15H,5,16-17H2,1-2H3,(H,26,28)
Standard InChI Key: WACSPZUQGDMPGQ-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated N-type calcium channel alpha-1B subunit 743 Activities
Voltage-gated T-type calcium channel alpha-1H subunit 1913 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 408.47 | Molecular Weight (Monoisotopic): 408.1849 | AlogP: 5.20 | #Rotatable Bonds: 9 |
| Polar Surface Area: 50.80 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.26 | CX LogP: 4.63 | CX LogD: 2.78 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.43 |
References
| 1. Cardoso FC,Marliac MA,Geoffroy C,Schmit M,Bispat A,Lewis RJ,Tuck KL,Duggan PJ. (2020) The neuronal calcium ion channel activity of constrained analogues of MONIRO-1., 28 (18): [PMID:32828422] [10.1016/j.bmc.2020.115655] |
Source
Source(1):