| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5278111
Max Phase: Preclinical
Molecular Formula: C20H16F3N5O2S
Molecular Weight: 447.44
Associated Items:
Representations
Canonical SMILES: CC(c1nc2cccc(C(N)=O)c2[nH]1)N1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=S
Standard InChI: InChI=1S/C20H16F3N5O2S/c1-10(18-25-14-7-3-6-13(17(24)30)16(14)26-18)27-9-15(29)28(19(27)31)12-5-2-4-11(8-12)20(21,22)23/h2-8,10H,9H2,1H3,(H2,24,30)(H,25,26)
Standard InChI Key: TUDSHWAWWDYCMO-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-436 532 Activities
Poly [ADP-ribose] polymerase-1 6206 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: 447.44 | Molecular Weight (Monoisotopic): 447.0977 | AlogP: 3.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.66 | CX Basic pKa: 4.18 | CX LogP: 2.93 | CX LogD: 2.92 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.60 | Np Likeness Score: -1.37 |
References
| 1. Zhang J, Gao Y, Zhang Z, Zhao J, Jia W, Xia C, Wang F, Liu T.. (2022) Multi-therapies Based on PARP Inhibition: Potential Therapeutic Approaches for Cancer Treatment., 65 (24.0): [PMID:36512711] [10.1021/acs.jmedchem.2c01352] |
Source
Source(1):