ID: ALA299785
Chembl Id: CHEMBL299785
PubChem CID: 10360617
Max Phase: Preclinical
Molecular Formula: C12H14ClNO7S
Molecular Weight: 351.76
Molecule Type: Small molecule
Associated Items:
Synonyms: Ethyl (4-Chlorophenyl)Sulfonyl[(Ethoxycarbonyl)Oxy]Carbamate | CHEMBL299785|ethyl (4-chlorophenyl)sulfonyl[(ethoxycarbonyl)oxy]carbamate|BDBM50035002
Canonical SMILES: CCOC(=O)ON(C(=O)OCC)S(=O)(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C12H14ClNO7S/c1-3-19-11(15)14(21-12(16)20-4-2)22(17,18)10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3
Standard InChI Key: OTHFWSFZVTTZEZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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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: 351.76 | Molecular Weight (Monoisotopic): 351.0180 | AlogP: 2.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.21 | Molecular Species: ┄ | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.61 | Np Likeness Score: -1.10 |
| 1. Nagasawa HT, DeMaster EG, Goon DJ, Kawle SP, Shirota FN.. (1995) Carbethoxylating agents as inhibitors of aldehyde dehydrogenase., 38 (11): [PMID:7783119] [10.1021/jm00011a006] |
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