ID: ALA361887
Chembl Id: CHEMBL361887
PubChem CID: 44398852
Max Phase: Preclinical
Molecular Formula: C25H40N4O8S2
Molecular Weight: 588.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NC(CSC(=O)NC1CCC(CC2CCC(NC(=O)SCC(NC(C)=O)C(=O)O)CC2)CC1)C(=O)O
Standard InChI: InChI=1S/C25H40N4O8S2/c1-14(30)26-20(22(32)33)12-38-24(36)28-18-7-3-16(4-8-18)11-17-5-9-19(10-6-17)29-25(37)39-13-21(23(34)35)27-15(2)31/h16-21H,3-13H2,1-2H3,(H,26,30)(H,27,31)(H,28,36)(H,29,37)(H,32,33)(H,34,35)
Standard InChI Key: CCJPZRPFRJEGCQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Molecular Weight: 588.75 | Molecular Weight (Monoisotopic): 588.2288 | AlogP: 2.56 | #Rotatable Bonds: 12 |
| Polar Surface Area: 191.00 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.42 | CX Basic pKa: ┄ | CX LogP: 1.30 | CX LogD: -5.29 |
| Aromatic Rings: ┄ | Heavy Atoms: 39 | QED Weighted: 0.20 | Np Likeness Score: -0.04 |
| 1. Seefeldt T, Dwivedi C, Peitz G, Herman J, Carlson L, Zhang Z, Guan X.. (2005) 2-Acetylamino-3-[4-(2-acetylamino-2-carboxyethylsulfanylcarbonylamino)- phenylcarbamoylsulfanyl]propionic acid and its derivatives as a novel class of glutathione reductase inhibitors., 48 (16): [PMID:16078841] [10.1021/jm050030i] |
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