ID: ALA457571
Chembl Id: CHEMBL457571
PubChem CID: 44581625
Max Phase: Preclinical
Molecular Formula: C16H23NO4S2
Molecular Weight: 357.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
Standard InChI: InChI=1S/C16H23NO4S2/c1-3-21-13-6-4-12(5-7-13)9-23-10-14(16(19)20)17-15(18)11(2)8-22/h4-7,11,14,22H,3,8-10H2,1-2H3,(H,17,18)(H,19,20)/t11-,14+/m1/s1
Standard InChI Key: MWVRRZHTZSJKSX-RISCZKNCSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 357.50 | Molecular Weight (Monoisotopic): 357.1069 | AlogP: 2.45 | #Rotatable Bonds: 10 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.74 | CX Basic pKa: ┄ | CX LogP: 2.71 | CX LogD: -0.58 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.56 | Np Likeness Score: -0.42 |
| 1. Enomoto H, Morikawa Y, Miyake Y, Tsuji F, Mizuchi M, Suhara H, Fujimura K, Horiuchi M, Ban M.. (2009) Synthesis and biological evaluation of N-mercaptoacylcysteine derivatives as leukotriene A4 hydrolase inhibitors., 19 (2): [PMID:19042128] [10.1016/j.bmcl.2008.11.042] |
Source(1):
