| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5209116
Max Phase: Preclinical
Molecular Formula: C22H23F6N7O4
Molecular Weight: 563.46
Associated Items:
Representations
Canonical SMILES: C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3NC(=O)C2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
Standard InChI: InChI=1S/C22H23F6N7O4/c1-11(31-14-8-30-33-20(38)17(14)22(26,27)28)10-39-5-2-16(36)34-3-4-35-15(9-34)19(37)32-13-6-12(21(23,24)25)7-29-18(13)35/h6-8,11,15H,2-5,9-10H2,1H3,(H,32,37)(H2,31,33,38)/t11-,15?/m0/s1
Standard InChI Key: BAYLVRHCVANSLN-VPHXOMNUSA-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: 563.46 | Molecular Weight (Monoisotopic): 563.1716 | AlogP: 2.08 | #Rotatable Bonds: 7 |
| Polar Surface Area: 132.55 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.07 | CX Basic pKa: 4.43 | CX LogP: 0.62 | CX LogD: 0.62 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.34 | Np Likeness Score: -1.45 |
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):