| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5190796
Max Phase: Preclinical
Molecular Formula: C21H22F6N6O4
Molecular Weight: 536.43
Associated Items:
Representations
Canonical SMILES: CC(COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3NC2C1)Oc1cn[nH]c(=O)c1C(F)(F)F
Standard InChI: InChI=1S/C21H22F6N6O4/c1-11(37-14-8-29-31-19(35)17(14)21(25,26)27)10-36-5-2-16(34)32-3-4-33-15(9-32)30-13-6-12(20(22,23)24)7-28-18(13)33/h6-8,11,15,30H,2-5,9-10H2,1H3,(H,31,35)
Standard InChI Key: ZPVDTDPKQSCYAJ-UHFFFAOYSA-N
Associated Targets(Human)
TCDD-inducible poly [ADP-ribose] polymerase 41 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: 536.43 | Molecular Weight (Monoisotopic): 536.1607 | AlogP: 2.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 112.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.99 | CX Basic pKa: 4.78 | CX LogP: 1.42 | CX LogD: 1.42 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.41 | Np Likeness Score: -1.24 |
References
| 1. Kargbo RB.. (2022) Recent Discovery of PARP7 Inhibitors as Anticancer Agents., 13 (11.0): [PMID:36385937] [10.1021/acsmedchemlett.2c00416] |
Source
Source(1):