ID: ALA4218166
Chembl Id: CHEMBL4218166
PubChem CID: 145968932
Max Phase: Preclinical
Molecular Formula: C20H17NO3S2
Molecular Weight: 383.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCN1C(=O)/C(=C/c2ccc(Cc3ccccc3)cc2)SC1=S
Standard InChI: InChI=1S/C20H17NO3S2/c22-18(23)10-11-21-19(24)17(26-20(21)25)13-16-8-6-15(7-9-16)12-14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H,22,23)/b17-13-
Standard InChI Key: YKVXJQXEIKAVJJ-LGMDPLHJSA-N
| 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: 383.49 | Molecular Weight (Monoisotopic): 383.0650 | AlogP: 3.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 57.61 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.09 | CX Basic pKa: ┄ | CX LogP: 4.77 | CX LogD: 1.67 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -1.20 |
| 1. Liang D, Robinson E, Hom K, Yu W, Nguyen N, Li Y, Zong Q, Wilks A, Xue F.. (2018) Structure-based design and biological evaluation of inhibitors of the pseudomonas aeruginosa heme oxygenase (pa-HemO)., 28 (6): [PMID:29459206] [10.1016/j.bmcl.2018.02.027] |
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