ID: ALA282540
Chembl Id: CHEMBL282540
Cas Number: 60153-02-8
PubChem CID: 362591
Max Phase: Preclinical
Molecular Formula: C11H15ClN2O3S
Molecular Weight: 290.77
Molecule Type: Small molecule
Associated Items:
Synonyms: N'-Methyl Chlorpropamide | NSC626721|60153-02-8|N-methyl glucamide|N'-methyl Chlorpropamide|CHEMBL282540|SCHEMBL12961363|DTXSID50327017|GHPCICSQWQDZLM-UHFFFAOYSA-N|1-Chloro-4-((methyl((propylamino)carbonyl)amino)sulfonyl)benzene|NSC-626721|1-(4-chlorophenyl)sulfonyl-1-methyl-3-propyl-urea|Urea, N-(4-chlorobenzenesulfonyl)-N-methyl-N'-propyl-|1-Chloro-4-((methyl[(propylamino)carbonyl]amino)sulfonyl)benzene #
Canonical SMILES: CCCNC(=O)N(C)S(=O)(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C11H15ClN2O3S/c1-3-8-13-11(15)14(2)18(16,17)10-6-4-9(12)5-7-10/h4-7H,3,8H2,1-2H3,(H,13,15)
Standard InChI Key: GHPCICSQWQDZLM-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: 290.77 | Molecular Weight (Monoisotopic): 290.0492 | AlogP: 2.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.55 | CX Basic pKa: ┄ | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.92 | Np Likeness Score: -1.92 |
| 1. Nagasawa HT, Elberling JA, DeMaster EG, Shirota FN.. (1989) N1-alkyl-substituted derivatives of chlorpropamide as inhibitors of aldehyde dehydrogenase., 32 (6): [PMID:2657066] [10.1021/jm00126a032] |
| 2. Nagasawa HT, Elberling JA, Goon DJ, Shirota FN.. (1994) Latent alkyl isocyanates as inhibitors of aldehyde dehydrogenase in vivo., 37 (24): [PMID:7990120] [10.1021/jm00050a018] |
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