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ID: ALA4741821
Max Phase: Preclinical
Molecular Formula: C28H30N2O2
Molecular Weight: 426.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(OCCCN2CCCC2)cc1)N1c2ccccc2CCc2ccccc21
Standard InChI: InChI=1S/C28H30N2O2/c31-28(24-14-16-25(17-15-24)32-21-7-20-29-18-5-6-19-29)30-26-10-3-1-8-22(26)12-13-23-9-2-4-11-27(23)30/h1-4,8-11,14-17H,5-7,12-13,18-21H2
Standard InChI Key: XYMFBHODYQGKBI-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: 426.56 | Molecular Weight (Monoisotopic): 426.2307 | AlogP: 5.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 32.78 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.34 | CX LogP: 5.48 | CX LogD: 3.55 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: -0.95 |
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):