ID: ALA5268593
Chembl Id: CHEMBL5268593
Max Phase: Preclinical
Molecular Formula: C9H9NO2
Molecular Weight: 163.18
Associated Items:
Canonical SMILES: O=C1NCCc2c(O)cccc21
Standard InChI: InChI=1S/C9H9NO2/c11-8-3-1-2-7-6(8)4-5-10-9(7)12/h1-3,11H,4-5H2,(H,10,12)
Standard InChI Key: CMNQIVHHHBBVSC-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: 163.18 | Molecular Weight (Monoisotopic): 163.0633 | AlogP: 0.68 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.65 | CX Basic pKa: ┄ | CX LogP: 0.78 | CX LogD: 0.76 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.59 | Np Likeness Score: 0.98 |
| 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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