| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5191886
Max Phase: Preclinical
Molecular Formula: C27H33N7O6
Molecular Weight: 551.60
Associated Items:
Representations
Canonical SMILES: CCCNC(=O)[C@H](CNC(=O)CCOc1ccc(C(N)=O)cc1)NC(=O)CCCc1nc(-c2ccncc2)no1
Standard InChI: InChI=1S/C27H33N7O6/c1-2-13-30-27(38)21(17-31-22(35)12-16-39-20-8-6-18(7-9-20)25(28)37)32-23(36)4-3-5-24-33-26(34-40-24)19-10-14-29-15-11-19/h6-11,14-15,21H,2-5,12-13,16-17H2,1H3,(H2,28,37)(H,30,38)(H,31,35)(H,32,36)/t21-/m0/s1
Standard InChI Key: WODHZHULQIXHMX-NRFANRHFSA-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: 551.60 | Molecular Weight (Monoisotopic): 551.2492 | AlogP: 1.15 | #Rotatable Bonds: 16 |
| Polar Surface Area: 191.43 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.88 | CX Basic pKa: 2.65 | CX LogP: 0.30 | CX LogD: 0.30 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.20 | Np Likeness Score: -1.50 |
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):