| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204613
Max Phase: Preclinical
Molecular Formula: C21H25F6N7O3
Molecular Weight: 537.47
Associated Items:
Representations
Canonical SMILES: C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cnn(C)c(=O)c1C(F)(F)F
Standard InChI: InChI=1S/C21H25F6N7O3/c1-13(31-15-11-30-32(2)18(36)17(15)21(25,26)27)12-37-8-3-16(35)33-4-6-34(7-5-33)19-28-9-14(10-29-19)20(22,23)24/h9-11,13,31H,3-8,12H2,1-2H3/t13-/m0/s1
Standard InChI Key: ZVROITHZDNWSEK-ZDUSSCGKSA-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: 537.47 | Molecular Weight (Monoisotopic): 537.1923 | AlogP: 2.16 | #Rotatable Bonds: 8 |
| Polar Surface Area: 105.48 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.96 | CX LogP: 1.08 | CX LogD: 1.08 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.40 | Np Likeness Score: -1.57 |
References
| 1. Nizi MG, Maksimainen MM, Lehtiö L, Tabarrini O.. (2022) Medicinal Chemistry Perspective on Targeting Mono-ADP-Ribosylating PARPs with Small Molecules., 65 (11.0): [PMID:35608571] [10.1021/acs.jmedchem.2c00281] |
Source
Source(1):