| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4791954
Max Phase: Preclinical
Molecular Formula: C20H23N7O3
Molecular Weight: 409.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCNc1ncc2c(n1)N(C)CCN(c1cccc(-c3nnc(C)o3)c1)C2=O
Standard InChI: InChI=1S/C20H23N7O3/c1-13-24-25-18(30-13)14-5-4-6-15(11-14)27-9-8-26(2)17-16(19(27)28)12-22-20(23-17)21-7-10-29-3/h4-6,11-12H,7-10H2,1-3H3,(H,21,22,23)
Standard InChI Key: UITIZVOWNYPKSR-UHFFFAOYSA-N
Associated Targets(Human)
CACNA2D1 Tclin Voltage-gated calcium channel alpha2/delta subunit 1 (266 Activities)
CACNA2D2 Tclin Voltage-gated calcium channel alpha2/delta subunit 2 (37 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 409.45 | Molecular Weight (Monoisotopic): 409.1862 | AlogP: 1.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.51 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.62 | CX LogP: 0.77 | CX LogD: 0.76 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -1.75 |
References
| 1. Díaz JL,Cuevas F,Pazos G,Álvarez-Bercedo P,Oliva AI,Sarmentero MÁ,Font D,Jiménez-Aquino A,Morón M,Port A,Pascual R,Dordal A,Portillo-Salido E,Reinoso RF,Vela JM,Almansa C. (2021) Bicyclic Diazepinones as Dual Ligands of the α2δ-1 Subunit of Voltage-Gated Calcium Channels and the Norepinephrine Transporter., 64 (4.0): [PMID:33591743] [10.1021/acs.jmedchem.0c01867] |
Source
Source(1):