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ID: ALA3140030
Max Phase: Preclinical
Molecular Formula: C18H24NO4+
Molecular Weight: 318.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
Standard InChI: InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14+,15-,16+,17-/m1/s1
Standard InChI Key: LZCOQTDXKCNBEE-RGGMIXCSSA-N
Associated Targets(Human)
CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
POU2F1 Tbio POU domain, class 2, transcription factor 1 (93 Activities)
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SLC22A3 Tchem Solute carrier family 22 member 3 (143 Activities)
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POU2F2 Tbio POU domain, class 2, transcription factor 2 (42 Activities)
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HEK293 (82097 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 318.39 | Molecular Weight (Monoisotopic): 318.1700 | AlogP: 1.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -3.27 | CX LogD: -3.27 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.51 | Np Likeness Score: 1.14 |
References
| 1. She X, Pegoli A, Gruber CG, Wifling D, Carpenter J, Hübner H, Chen M, Wan J, Bernhardt G, Gmeiner P, Holliday ND, Keller M.. (2020) Red-Emitting Dibenzodiazepinone Derivatives as Fluorescent Dualsteric Probes for the Muscarinic Acetylcholine M2 Receptor., 63 (8): [PMID:32233403] [10.1021/acs.jmedchem.9b02172] |
| 2. Jensen O, Brockmöller J, Dücker C.. (2021) Identification of Novel High-Affinity Substrates of OCT1 Using Machine Learning-Guided Virtual Screening and Experimental Validation., 64 (5.0): [PMID:33606526] [10.1021/acs.jmedchem.0c02047] |
| 3. Gebauer L, Jensen O, Brockmöller J, Dücker C.. (2022) Substrates and Inhibitors of the Organic Cation Transporter 3 and Comparison with OCT1 and OCT2., 65 (18.0): [PMID:36067397] [10.1021/acs.jmedchem.2c01075] |
Source
Source(1):