ID: ALA5283140
Chembl Id: CHEMBL5283140
Max Phase: Preclinical
Molecular Formula: C9H10ClN
Molecular Weight: 131.18
Associated Items:
Canonical SMILES: C1=Cc2ccccc2CN1.Cl
Standard InChI: InChI=1S/C9H9N.ClH/c1-2-4-9-7-10-6-5-8(9)3-1;/h1-6,10H,7H2;1H
Standard InChI Key: YZHKLNCWNQOYHN-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: | 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: 131.18 | Molecular Weight (Monoisotopic): 131.0735 | AlogP: 1.76 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 12.03 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.53 | CX LogP: 1.67 | CX LogD: 1.30 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.57 | Np Likeness Score: 0.88 |
| 1. Zhao Y, Zhang LX, Jiang T, Long J, Ma ZY, Lu AP, Cheng Y, Cao DS.. (2020) The ups and downs of Poly(ADP-ribose) Polymerase-1 inhibitors in cancer therapy-Current progress and future direction., 203 [PMID:32717529] [10.1016/j.ejmech.2020.112570] |
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