| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5286956
Max Phase: Preclinical
Molecular Formula: C17H16ClFN2O2
Molecular Weight: 298.32
Associated Items:
Representations
Canonical SMILES: CNCc1ccc(-c2cc3cc(F)cc(C(N)=O)c3o2)cc1.Cl
Standard InChI: InChI=1S/C17H15FN2O2.ClH/c1-20-9-10-2-4-11(5-3-10)15-7-12-6-13(18)8-14(17(19)21)16(12)22-15;/h2-8,20H,9H2,1H3,(H2,19,21);1H
Standard InChI Key: GPFWTAVHQKERKY-UHFFFAOYSA-N
Associated Targets(Human)
Poly [ADP-ribose] polymerase-1 6206 Activities
Poly [ADP-ribose] polymerase 2 1185 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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: 298.32 | Molecular Weight (Monoisotopic): 298.1118 | AlogP: 3.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.26 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.23 | CX LogP: 2.25 | CX LogD: 0.43 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -0.39 |
References
| 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] |
Source
Source(1):