ID: ALA3988958
Chembl Id: CHEMBL3988958
PubChem CID: 134158230
Max Phase: Preclinical
Molecular Formula: C11H10Cl2N2O
Molecular Weight: 257.12
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(CNc2cc(Cl)cc(Cl)c2)no1
Standard InChI: InChI=1S/C11H10Cl2N2O/c1-7-2-11(15-16-7)6-14-10-4-8(12)3-9(13)5-10/h2-5,14H,6H2,1H3
Standard InChI Key: IIEZNAHIRSWDBN-UHFFFAOYSA-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: 257.12 | Molecular Weight (Monoisotopic): 256.0170 | AlogP: 3.90 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.06 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.21 | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.91 | Np Likeness Score: -2.28 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
