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ID: ALA4744196
Max Phase: Preclinical
Molecular Formula: C18H19N7O2
Molecular Weight: 365.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNc1ncc2c(n1)N(C)CCN(c1cccc(-c3nnc(C)o3)c1)C2=O
Standard InChI: InChI=1S/C18H19N7O2/c1-11-22-23-16(27-11)12-5-4-6-13(9-12)25-8-7-24(3)15-14(17(25)26)10-20-18(19-2)21-15/h4-6,9-10H,7-8H2,1-3H3,(H,19,20,21)
Standard InChI Key: BBMZMJUGZDHJCS-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)
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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: 365.40 | Molecular Weight (Monoisotopic): 365.1600 | AlogP: 1.97 | #Rotatable Bonds: 3 |
| 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: 5.68 | CX LogP: 0.82 | CX LogD: 0.81 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -1.59 |
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):