ID: ALA4211173
Chembl Id: CHEMBL4211173
PubChem CID: 145967149
Max Phase: Preclinical
Molecular Formula: C20H20N2OS2
Molecular Weight: 368.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCN1C(=O)/C(=C\c2ccc(-c3ccccc3)cc2)SC1=S
Standard InChI: InChI=1S/C20H20N2OS2/c1-21(2)12-13-22-19(23)18(25-20(22)24)14-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3/b18-14+
Standard InChI Key: BKXJJBFRQWADNO-NBVRZTHBSA-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: 368.53 | Molecular Weight (Monoisotopic): 368.1017 | AlogP: 4.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 23.55 | Molecular Species: BASE | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.52 | CX LogP: 4.63 | CX LogD: 3.48 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: -1.56 |
| 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] |
Source(1):
