ID: ALA457795
Chembl Id: CHEMBL457795
PubChem CID: 44581627
Max Phase: Preclinical
Molecular Formula: C18H28N2O3S2
Molecular Weight: 384.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)c1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
Standard InChI: InChI=1S/C18H28N2O3S2/c1-4-20(5-2)15-8-6-14(7-9-15)11-25-12-16(18(22)23)19-17(21)13(3)10-24/h6-9,13,16,24H,4-5,10-12H2,1-3H3,(H,19,21)(H,22,23)/t13-,16+/m1/s1
Standard InChI Key: WUFFJVWURZBZGV-CJNGLKHVSA-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: 384.57 | Molecular Weight (Monoisotopic): 384.1541 | AlogP: 2.90 | #Rotatable Bonds: 11 |
| Polar Surface Area: 69.64 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.97 | CX Basic pKa: 5.72 | CX LogP: 1.59 | CX LogD: 0.21 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -0.62 |
| 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):
