| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198022
Max Phase: Preclinical
Molecular Formula: C18H19FN4OS
Molecular Weight: 358.44
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cc(F)cc2sc(Nc3ccc(C(C)NC)cc3)nc12
Standard InChI: InChI=1S/C18H19FN4OS/c1-10(20-2)11-4-6-13(7-5-11)22-18-23-16-14(17(24)21-3)8-12(19)9-15(16)25-18/h4-10,20H,1-3H3,(H,21,24)(H,22,23)
Standard InChI Key: UMLPZZNKHOYHQP-UHFFFAOYSA-N
Associated Targets(Human)
Poly [ADP-ribose] polymerase 14 380 Activities
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: 358.44 | Molecular Weight (Monoisotopic): 358.1264 | AlogP: 3.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.05 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.73 | CX Basic pKa: 9.53 | CX LogP: 3.43 | CX LogD: 1.33 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -1.97 |
References
| 1. Nizi MG, Maksimainen MM, Lehtiö L, Tabarrini O.. (2022) Medicinal Chemistry Perspective on Targeting Mono-ADP-Ribosylating PARPs with Small Molecules., 65 (11.0): [PMID:35608571] [10.1021/acs.jmedchem.2c00281] |
Source
Source(1):