ID: ALA463320
Chembl Id: CHEMBL463320
PubChem CID: 44581587
Max Phase: Preclinical
Molecular Formula: C18H27NO3S2
Molecular Weight: 369.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C(C)(C)C)cc1)C(=O)O
Standard InChI: InChI=1S/C18H27NO3S2/c1-12(9-23)16(20)19-15(17(21)22)11-24-10-13-5-7-14(8-6-13)18(2,3)4/h5-8,12,15,23H,9-11H2,1-4H3,(H,19,20)(H,21,22)/t12-,15+/m1/s1
Standard InChI Key: RXMKLFVSZVLRCV-DOMZBBRYSA-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: 369.55 | Molecular Weight (Monoisotopic): 369.1432 | AlogP: 3.35 | #Rotatable Bonds: 8 |
| 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: 3.94 | CX Basic pKa: ┄ | CX LogP: 4.06 | CX LogD: 0.86 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: -0.41 |
| 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):
