| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5186947
Max Phase: Preclinical
Molecular Formula: C23H26N6O3
Molecular Weight: 434.50
Associated Items:
Representations
Canonical SMILES: CC(c1ccccc1)n1cc(CNC(=O)CCCC(=O)Nc2cccc(C(N)=O)c2)nn1
Standard InChI: InChI=1S/C23H26N6O3/c1-16(17-7-3-2-4-8-17)29-15-20(27-28-29)14-25-21(30)11-6-12-22(31)26-19-10-5-9-18(13-19)23(24)32/h2-5,7-10,13,15-16H,6,11-12,14H2,1H3,(H2,24,32)(H,25,30)(H,26,31)
Standard InChI Key: VGTSDVCJTPNDSF-UHFFFAOYSA-N
Associated Targets(Human)
Poly [ADP-ribose] polymerase 14 380 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: 434.50 | Molecular Weight (Monoisotopic): 434.2066 | AlogP: 2.41 | #Rotatable Bonds: 10 |
| Polar Surface Area: 132.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.29 | CX Basic pKa: 0.15 | CX LogP: 1.74 | CX LogD: 1.74 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -1.51 |
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):