ID: ALA4208245
Chembl Id: CHEMBL4208245
PubChem CID: 5855476
Max Phase: Preclinical
Molecular Formula: C21H14ClNO
Molecular Weight: 331.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C21H14ClNO/c22-17-10-11-20-18(13-17)19(21(24)23-20)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-13H,(H,23,24)/b19-12+
Standard InChI Key: SZACUFKPGKHDHN-XDHOZWIPSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 331.80 | Molecular Weight (Monoisotopic): 331.0764 | AlogP: 5.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.29 | CX Basic pKa: ┄ | CX LogP: 5.52 | CX LogD: 5.52 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -0.61 |
| 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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