ID: ALA459959
Chembl Id: CHEMBL459959
PubChem CID: 9803222
Max Phase: Preclinical
Molecular Formula: C14H18INO3S2
Molecular Weight: 439.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(I)cc1)C(=O)O
Standard InChI: InChI=1S/C14H18INO3S2/c1-9(6-20)13(17)16-12(14(18)19)8-21-7-10-2-4-11(15)5-3-10/h2-5,9,12,20H,6-8H2,1H3,(H,16,17)(H,18,19)/t9-,12+/m1/s1
Standard InChI Key: XDWAJBYTDJKAAW-SKDRFNHKSA-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: 439.34 | Molecular Weight (Monoisotopic): 438.9773 | AlogP: 2.66 | #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: 3.34 | CX Basic pKa: ┄ | CX LogP: 3.44 | CX LogD: 0.02 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.43 | Np Likeness Score: -0.55 |
| 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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