ID: ALA3298763
Chembl Id: CHEMBL3298763
PubChem CID: 25006207
Max Phase: Preclinical
Molecular Formula: C18H20Cl2IN3O2S
Molecular Weight: 413.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[N+]12CCC(OC(=O)Nc3ncsc3-c3cc(Cl)cc(Cl)c3)(CC1)CC2.[I-]
Standard InChI: InChI=1S/C18H19Cl2N3O2S.HI/c1-23-5-2-18(3-6-23,4-7-23)25-17(24)22-16-15(26-11-21-16)12-8-13(19)10-14(20)9-12;/h8-11H,2-7H2,1H3;1H
Standard InChI Key: WTURHVWVCZSMMN-UHFFFAOYSA-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: 413.35 | Molecular Weight (Monoisotopic): 412.0648 | AlogP: 5.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.56 | CX Basic pKa: 1.27 | CX LogP: -0.39 | CX LogD: -0.39 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -0.34 |
| 1. Nagashima S, Matsushima Y, Hamaguchi H, Nagata H, Kontani T, Moritomo A, Koshika T, Takeuchi M.. (2014) Novel quinuclidinyl heteroarylcarbamate derivatives as muscarinic receptor antagonists., 22 (13): [PMID:24837158] [10.1016/j.bmc.2014.04.031] |
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