ID: ALA461022
Chembl Id: CHEMBL461022
PubChem CID: 44581586
Max Phase: Preclinical
Molecular Formula: C17H25NO3S2
Molecular Weight: 355.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
Standard InChI: InChI=1S/C17H25NO3S2/c1-11(2)14-6-4-13(5-7-14)9-23-10-15(17(20)21)18-16(19)12(3)8-22/h4-7,11-12,15,22H,8-10H2,1-3H3,(H,18,19)(H,20,21)/t12-,15+/m1/s1
Standard InChI Key: VANJHJLXOWKZKA-DOMZBBRYSA-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: 355.53 | Molecular Weight (Monoisotopic): 355.1276 | AlogP: 3.18 | #Rotatable Bonds: 9 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.95 | CX Basic pKa: ┄ | CX LogP: 3.76 | CX LogD: 0.57 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -0.24 |
| 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] |
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