| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1999070
Max Phase: Preclinical
Molecular Formula: C19H15ClN2O3
Molecular Weight: 354.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N2C(=O)CC3(CC(c4ccccc4Cl)=NO3)C2=O)cc1
Standard InChI: InChI=1S/C19H15ClN2O3/c1-12-6-8-13(9-7-12)22-17(23)11-19(18(22)24)10-16(21-25-19)14-4-2-3-5-15(14)20/h2-9H,10-11H2,1H3
Standard InChI Key: BWPFIHQGDHXWIP-UHFFFAOYSA-N
Associated Targets(Human)
Apoptotic protease-activating factor 1 1188 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 354.79 | Molecular Weight (Monoisotopic): 354.0771 | AlogP: 3.48 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.97 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.14 | CX Basic pKa: 2.00 | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -0.93 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):