| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5183629
Max Phase: Preclinical
Molecular Formula: C23H24F6N6O5
Molecular Weight: 578.47
Associated Items:
Representations
Canonical SMILES: [2H]C([2H])([2H])N1C(=O)C2CN(C(=O)CCOC[C@H](C)Oc3cn[nH]c(=O)c3C(F)(F)F)CCN2c2ncc(C(F)(F)F)cc21
Standard InChI: InChI=1S/C23H24F6N6O5/c1-12(40-16-9-31-32-20(37)18(16)23(27,28)29)11-39-6-3-17(36)34-4-5-35-15(10-34)21(38)33(2)14-7-13(22(24,25)26)8-30-19(14)35/h7-9,12,15H,3-6,10-11H2,1-2H3,(H,32,37)/t12-,15?/m0/s1/i2D3
Standard InChI Key: GBSGWPUVFQRELF-LMAJKFRPSA-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: 578.47 | Molecular Weight (Monoisotopic): 578.1712 | AlogP: 2.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 120.96 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.99 | CX Basic pKa: 4.39 | CX LogP: 0.81 | CX LogD: 0.80 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.39 | Np Likeness Score: -1.30 |
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):