ID: ALA458237
Chembl Id: CHEMBL458237
PubChem CID: 44581660
Max Phase: Preclinical
Molecular Formula: C15H21NO5S3
Molecular Weight: 391.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(S(C)(=O)=O)cc1)C(=O)O
Standard InChI: InChI=1S/C15H21NO5S3/c1-10(7-22)14(17)16-13(15(18)19)9-23-8-11-3-5-12(6-4-11)24(2,20)21/h3-6,10,13,22H,7-9H2,1-2H3,(H,16,17)(H,18,19)/t10-,13+/m1/s1
Standard InChI Key: FDBOBPZULQKKBC-MFKMUULPSA-N
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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: 391.54 | Molecular Weight (Monoisotopic): 391.0582 | AlogP: 1.46 | #Rotatable Bonds: 9 |
| Polar Surface Area: 100.54 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.43 | CX Basic pKa: ┄ | CX LogP: 1.35 | CX LogD: -2.05 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.55 | 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] |
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