ID: ALA5190387
Chembl Id: CHEMBL5190387
PubChem CID: 90213810
Max Phase: Preclinical
Molecular Formula: C42H46N4O9
Molecular Weight: 750.85
Associated Items:
Canonical SMILES: O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)o2)c1)O[C@H]1CN2CCC1CC2
Standard InChI: InChI=1S/C42H46N4O9/c47-34-14-12-32(33-13-16-38(49)44-40(33)34)35(48)24-43-19-4-5-22-52-41(50)36-15-11-31(54-36)26-53-30-10-6-9-29(23-30)39(28-7-2-1-3-8-28)45-42(51)55-37-25-46-20-17-27(37)18-21-46/h1-3,6-16,23,27,35,37,39,43,47-48H,4-5,17-22,24-26H2,(H,44,49)(H,45,51)/t35-,37-,39-/m0/s1
Standard InChI Key: UUUBKRWEOPRKFC-JDRLYAORSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 750.85 | Molecular Weight (Monoisotopic): 750.3265 | AlogP: 5.58 | #Rotatable Bonds: 16 |
| Polar Surface Area: 175.59 | Molecular Species: BASE | HBA: 11 | HBD: 5 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.39 | CX Basic pKa: 9.81 | CX LogP: 3.61 | CX LogD: 1.33 |
| Aromatic Rings: 5 | Heavy Atoms: 55 | QED Weighted: 0.06 | Np Likeness Score: -0.29 |
| 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] |
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