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ID: ALA4790988
Max Phase: Preclinical
Molecular Formula: C20H23N7O2
Molecular Weight: 393.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCNc1ncc2c(n1)N(CC)CCN(c1cccc(-c3nnc(C)o3)c1)C2=O
Standard InChI: InChI=1S/C20H23N7O2/c1-4-21-20-22-12-16-17(23-20)26(5-2)9-10-27(19(16)28)15-8-6-7-14(11-15)18-25-24-13(3)29-18/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,21,22,23)
Standard InChI Key: KHEAUDGDAOTKCC-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)
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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: 393.45 | Molecular Weight (Monoisotopic): 393.1913 | AlogP: 2.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.28 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.62 | CX LogP: 1.53 | CX LogD: 1.52 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -1.65 |
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):