ID: ALA5208201
Chembl Id: CHEMBL5208201
PubChem CID: 71093373
Max Phase: Preclinical
Molecular Formula: C44H48N4O8
Molecular Weight: 760.89
Associated Items:
Canonical SMILES: O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@H]1CN2CCC1CC2
Standard InChI: InChI=1S/C44H48N4O8/c49-37-17-15-35(36-16-18-40(51)46-42(36)37)38(50)26-45-21-4-5-24-54-43(52)32-13-11-29(12-14-32)28-55-34-10-6-9-33(25-34)41(31-7-2-1-3-8-31)47-44(53)56-39-27-48-22-19-30(39)20-23-48/h1-3,6-18,25,30,38-39,41,45,49-50H,4-5,19-24,26-28H2,(H,46,51)(H,47,53)/t38-,39-,41?/m0/s1
Standard InChI Key: GTJTVOBMGAUNFW-NQJUDSLISA-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: 760.89 | Molecular Weight (Monoisotopic): 760.3472 | AlogP: 5.98 | #Rotatable Bonds: 16 |
| Polar Surface Area: 162.45 | Molecular Species: BASE | HBA: 10 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.39 | CX Basic pKa: 9.81 | CX LogP: 4.63 | CX LogD: 2.35 |
| Aromatic Rings: 5 | Heavy Atoms: 56 | QED Weighted: 0.06 | Np Likeness Score: -0.15 |
| 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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