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ID: ALA5203937
Max Phase: Preclinical
Molecular Formula: C27H30N4O5
Molecular Weight: 490.56
Associated Items:
Representations
Canonical SMILES: Cn1nc(C(=O)O)cc1COc1cccc([C@@H](NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
Standard InChI: InChI=1S/C27H30N4O5/c1-30-21(15-23(29-30)26(32)33)17-35-22-9-5-8-20(14-22)25(19-6-3-2-4-7-19)28-27(34)36-24-16-31-12-10-18(24)11-13-31/h2-9,14-15,18,24-25H,10-13,16-17H2,1H3,(H,28,34)(H,32,33)/t24-,25-/m0/s1
Standard InChI Key: MNOKODMLZOKTKP-DQEYMECFSA-N
Associated Targets(Human)
CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)
KCNH2 Tclin HERG (29587 Activities)
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SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)
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CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)
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DRD2 Tclin Dopamine D2 receptor (23596 Activities)
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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)
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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
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SLC6A4 Tclin Serotonin transporter (12625 Activities)
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CACNA1C Tclin Voltage-gated L-type calcium channel (709 Activities)
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Associated Targets(non-human)
Trachea (112 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 490.56 | Molecular Weight (Monoisotopic): 490.2216 | AlogP: 3.61 | #Rotatable Bonds: 8 |
| Polar Surface Area: 105.92 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.16 | CX Basic pKa: 9.01 | CX LogP: 0.92 | CX LogD: 0.92 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.50 | Np Likeness Score: -0.59 |
References
| 1. Carzaniga L, Linney ID, Rizzi A, Delcanale M, Schmidt W, Knight CK, Pastore F, Miglietta D, Carnini C, Cesari N, Riccardi B, Mileo V, Venturi L, Moretti E, Blackaby WP, Patacchini R, Accetta A, Biagetti M, Bassani F, Tondelli M, Murgo A, Battipaglia L, Villetti G, Puccini P, Catinella S, Civelli M, Rancati F.. (2022) Discovery of Clinical Candidate CHF-6366: A Novel Super-soft Dual Pharmacology Muscarinic Antagonist and β2 Agonist (MABA) for the Inhaled Treatment of Respiratory Diseases., 65 (15.0): [PMID:35901125] [10.1021/acs.jmedchem.2c00609] |
Source
Source(1):