| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5198711
Max Phase: Preclinical
Molecular Formula: C15H14N4OS
Molecular Weight: 298.37
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c2nc(CSc3ncccn3)[nH]c(=O)c2c1
Standard InChI: InChI=1S/C15H14N4OS/c1-9-6-10(2)13-11(7-9)14(20)19-12(18-13)8-21-15-16-4-3-5-17-15/h3-7H,8H2,1-2H3,(H,18,19,20)
Standard InChI Key: JNLILESBBKKTIC-UHFFFAOYSA-N
Associated Targets(Human)
Poly [ADP-ribose] polymerase 4 71 Activities
Poly [ADP-ribose] polymerase-1 6206 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 298.37 | Molecular Weight (Monoisotopic): 298.0888 | AlogP: 2.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.74 | CX Basic pKa: 5.37 | CX LogP: 2.55 | CX LogD: 2.57 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.59 | Np Likeness Score: -1.88 |
References
| 1. Kirby IT, Person A, Cohen M.. (2021) Rational design of selective inhibitors of PARP4., 12 (11.0): [PMID:34825190] [10.1039/D1MD00195G] |
Source
Source(1):