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ID: ALA4764424
Max Phase: Preclinical
Molecular Formula: C26H30N2O3
Molecular Weight: 418.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C)c1Oc1ccccc1NC(=O)c1ccc(OCCCN(C)C)cc1
Standard InChI: InChI=1S/C26H30N2O3/c1-19-9-7-10-20(2)25(19)31-24-12-6-5-11-23(24)27-26(29)21-13-15-22(16-14-21)30-18-8-17-28(3)4/h5-7,9-16H,8,17-18H2,1-4H3,(H,27,29)
Standard InChI Key: RLLRJXUBOWTNGF-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: 418.54 | Molecular Weight (Monoisotopic): 418.2256 | AlogP: 5.68 | #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: 5.51 | CX LogD: 3.66 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -1.18 |
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):