ID: ALA3219042
Chembl Id: CHEMBL3219042
PubChem CID: 24764458
Max Phase: Preclinical
Molecular Formula: C36H49ClN4O7S
Molecular Weight: 717.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(O)c(Cl)c3)CC2)ccc1O
Standard InChI: InChI=1S/C36H49ClN4O7S/c1-49(46,47)40-32-24-27(14-16-34(32)43)35(44)25-38-19-9-5-3-2-4-6-10-20-41-21-17-28(18-22-41)48-36(45)39-31-12-8-7-11-29(31)26-13-15-33(42)30(37)23-26/h7-8,11-16,23-24,28,35,38,40,42-44H,2-6,9-10,17-22,25H2,1H3,(H,39,45)/t35-/m0/s1
Standard InChI Key: NLEWMFKEAMXROY-DHUJRADRSA-N
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| 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 |
| 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: 717.33 | Molecular Weight (Monoisotopic): 716.3010 | AlogP: 6.86 | #Rotatable Bonds: 18 |
| Polar Surface Area: 160.46 | Molecular Species: BASE | HBA: 9 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 7.50 | CX Basic pKa: 9.90 | CX LogP: 3.38 | CX LogD: 2.78 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.06 | Np Likeness Score: -0.77 |
| 1. Hilton L, Osborne R, Kenyon AS, Baldock H, Bunnage ME, Burrows J, Clarke N, Coghlan M, Entwistle D, Fairman D, Feeder N, James K, Jones RM, Laouar N, Lunn G, Marshall S, Newman SD, Patel S, Selby MD, Spence F, Stuart EF, Summerhill S, Trevethick MA, Wright KN, Yeadon M, Price DA, Jones LH. (2011) Optimized glucuronidation of dual pharmacology -2 agonists/M3 antagonists for the treatment of COPD, 2 (9): [10.1039/C1MD00140J] |
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