| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5180913
Max Phase: Preclinical
Molecular Formula: C23H26N6O5
Molecular Weight: 466.50
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccc(OCCC(=O)NCCNC(=O)CCCc2nc(-c3ccncc3)no2)cc1
Standard InChI: InChI=1S/C23H26N6O5/c24-22(32)16-4-6-18(7-5-16)33-15-10-20(31)27-14-13-26-19(30)2-1-3-21-28-23(29-34-21)17-8-11-25-12-9-17/h4-9,11-12H,1-3,10,13-15H2,(H2,24,32)(H,26,30)(H,27,31)
Standard InChI Key: ZEVMRWZGOTVINS-UHFFFAOYSA-N
Associated Targets(Human)
Poly [ADP-ribose] polymerase 12 63 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: 466.50 | Molecular Weight (Monoisotopic): 466.1965 | AlogP: 1.25 | #Rotatable Bonds: 13 |
| Polar Surface Area: 162.33 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.65 | CX LogP: 0.32 | CX LogD: 0.32 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.32 | Np Likeness Score: -1.65 |
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):