| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199759
Max Phase: Preclinical
Molecular Formula: C26H29N5O2
Molecular Weight: 443.55
Associated Items:
Representations
Canonical SMILES: c1ccc(C(OC2CCN(CCCOc3ccc4nncn4n3)CC2)c2ccccc2)cc1
Standard InChI: InChI=1S/C26H29N5O2/c1-3-8-21(9-4-1)26(22-10-5-2-6-11-22)33-23-14-17-30(18-15-23)16-7-19-32-25-13-12-24-28-27-20-31(24)29-25/h1-6,8-13,20,23,26H,7,14-19H2
Standard InChI Key: DUSWWKGTWIFTNE-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: 443.55 | Molecular Weight (Monoisotopic): 443.2321 | AlogP: 4.16 | #Rotatable Bonds: 9 |
| Polar Surface Area: 64.78 | Molecular Species: BASE | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.61 | CX LogP: 3.68 | CX LogD: 2.44 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: -1.49 |
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):