| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204396
Max Phase: Preclinical
Molecular Formula: C23H26F6N6O4
Molecular Weight: 564.49
Associated Items:
Representations
Canonical SMILES: C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3NCCC2C1)Oc1cn[nH]c(=O)c1C(F)(F)F
Standard InChI: InChI=1S/C23H26F6N6O4/c1-13(39-17-10-32-33-21(37)19(17)23(27,28)29)12-38-7-3-18(36)34-5-6-35-15(11-34)2-4-30-16-8-14(22(24,25)26)9-31-20(16)35/h8-10,13,15,30H,2-7,11-12H2,1H3,(H,33,37)/t13-,15?/m0/s1
Standard InChI Key: NUGQKUMQTHMSSC-CFMCSPIPSA-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: 564.49 | Molecular Weight (Monoisotopic): 564.1920 | AlogP: 2.91 | #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: 5.52 | CX LogP: 1.21 | CX LogD: 1.21 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.39 | Np Likeness Score: -1.26 |
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):