| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3113564
Max Phase: Preclinical
Molecular Formula: C18H16FN3O2
Molecular Weight: 325.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NCCn2c(-c3ccc(OCC[18F])cc3)nc3cccc1c32
Standard InChI: InChI=1S/C18H16FN3O2/c19-8-11-24-13-6-4-12(5-7-13)17-21-15-3-1-2-14-16(15)22(17)10-9-20-18(14)23/h1-7H,8-11H2,(H,20,23)/i19-1
Standard InChI Key: DUYPGBKQTGXZRE-AWDFDDCISA-N
Associated Targets(non-human)
Tumor 97 Activities
Molecule Features
| 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 |
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: 325.34 | Molecular Weight (Monoisotopic): 325.1227 | AlogP: 2.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.27 | CX LogP: 2.45 | CX LogD: 2.45 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: -0.81 |
References
| 1. Zhou D, Chu W, Xu J, Jones LA, Peng X, Li S, Chen DL, Mach RH.. (2014) Synthesis, [¹⁸F] radiolabeling, and evaluation of poly (ADP-ribose) polymerase-1 (PARP-1) inhibitors for in vivo imaging of PARP-1 using positron emission tomography., 22 (5): [PMID:24503274] [10.1016/j.bmc.2014.01.019] |
Source
Source(1):