ID: ALA4761268
Chembl Id: CHEMBL4761268
PubChem CID: 162659949
Max Phase: Preclinical
Molecular Formula: C20H18Cl2N2O2S
Molecular Weight: 421.35
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cc(Cl)cc(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)c1
Standard InChI: InChI=1S/C20H18Cl2N2O2S/c1-14-8-16(10-18(22)9-14)12-23(11-15-2-4-17(21)5-3-15)13-19-6-7-20(27-19)24(25)26/h2-10H,11-13H2,1H3
Standard InChI Key: NZEDUMZNXNTAEC-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: Unknown | 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: 421.35 | Molecular Weight (Monoisotopic): 420.0466 | AlogP: 6.47 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.38 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.23 | CX LogP: 7.10 | CX LogD: 7.08 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.32 | Np Likeness Score: -1.82 |
| 1. Uriz-Huarte A,Date A,Ang H,Ali S,Brady HJM,Fuchter MJ. (2020) The transcriptional repressor REV-ERB as a novel target for disease., 30 (17): [PMID:32738989] [10.1016/j.bmcl.2020.127395] |
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