ID: ALA39342
Chembl Id: CHEMBL39342
PubChem CID: 14537191
Max Phase: Preclinical
Molecular Formula: C21H27NO4
Molecular Weight: 357.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)CCOC(=O)C(C)(c1ccc(O)cc1)c1ccc(O)cc1
Standard InChI: InChI=1S/C21H27NO4/c1-4-22(5-2)14-15-26-20(25)21(3,16-6-10-18(23)11-7-16)17-8-12-19(24)13-9-17/h6-13,23-24H,4-5,14-15H2,1-3H3
Standard InChI Key: OPAKKEAZIKVTMS-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 357.45 | Molecular Weight (Monoisotopic): 357.1940 | AlogP: 3.29 | #Rotatable Bonds: 8 |
| Polar Surface Area: 70.00 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.33 | CX Basic pKa: 8.76 | CX LogP: 3.60 | CX LogD: 2.55 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -0.29 |
| 1. Leader H, Smejkal RM, Payne CS, Padilla FN, Doctor BP, Gordon RK, Chiang PK.. (1989) Binary antidotes for organophosphate poisoning: aprophen analogues that are both antimuscarinics and carbamates., 32 (7): [PMID:2738887] [10.1021/jm00127a020] |
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