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ID: ALA4749956
Max Phase: Preclinical
Molecular Formula: C28H28N2O3
Molecular Weight: 440.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(OCCCN2CCOCC2)cc1)N1c2ccccc2C=Cc2ccccc21
Standard InChI: InChI=1S/C28H28N2O3/c31-28(24-12-14-25(15-13-24)33-19-5-16-29-17-20-32-21-18-29)30-26-8-3-1-6-22(26)10-11-23-7-2-4-9-27(23)30/h1-4,6-15H,5,16-21H2
Standard InChI Key: QVICFZBPVOIFKB-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: 440.54 | Molecular Weight (Monoisotopic): 440.2100 | AlogP: 5.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 42.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.00 | CX LogP: 4.66 | CX LogD: 4.51 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: -0.93 |
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):