ID: ALA463520
Chembl Id: CHEMBL463520
PubChem CID: 44581588
Max Phase: Preclinical
Molecular Formula: C20H23NO3S2
Molecular Weight: 389.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(-c2ccccc2)cc1)C(=O)O
Standard InChI: InChI=1S/C20H23NO3S2/c1-14(11-25)19(22)21-18(20(23)24)13-26-12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,14,18,25H,11-13H2,1H3,(H,21,22)(H,23,24)/t14-,18+/m1/s1
Standard InChI Key: ROZIBURWCFZVCR-KDOFPFPSSA-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: 389.54 | Molecular Weight (Monoisotopic): 389.1119 | AlogP: 3.72 | #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: 4.13 | CX Basic pKa: ┄ | CX LogP: 4.16 | CX LogD: 1.08 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: -0.23 |
| 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):
