| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3291331
Max Phase: Preclinical
Molecular Formula: C19H21N3O2S
Molecular Weight: 355.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CCN(C(=O)c2sc3c([nH]c(=O)c4ccccc43)c2C)CC1
Standard InChI: InChI=1S/C19H21N3O2S/c1-3-21-8-10-22(11-9-21)19(24)16-12(2)15-17(25-16)13-6-4-5-7-14(13)18(23)20-15/h4-7H,3,8-11H2,1-2H3,(H,20,23)
Standard InChI Key: WXFGNEQQWVQXJG-UHFFFAOYSA-N
Associated Targets(Human)
Poly [ADP-ribose] polymerase-1 6206 Activities
Associated Targets(non-human)
V79 1637 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 355.46 | Molecular Weight (Monoisotopic): 355.1354 | AlogP: 2.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 56.41 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.90 | CX Basic pKa: 6.65 | CX LogP: 2.66 | CX LogD: 2.59 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -1.43 |
References
| 1. Chen J, Peng H, He J, Huan X, Miao Z, Yang C.. (2014) Synthesis of isoquinolinone-based tricycles as novel poly(ADP-ribose) polymerase-1 (PARP-1) inhibitors., 24 (12): [PMID:24815508] [10.1016/j.bmcl.2014.04.061] |
Source
Source(1):