| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4515501
Max Phase: Preclinical
Molecular Formula: C16H15NO
Molecular Weight: 237.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1NCCc2cc(Cc3ccccc3)ccc21
Standard InChI: InChI=1S/C16H15NO/c18-16-15-7-6-13(11-14(15)8-9-17-16)10-12-4-2-1-3-5-12/h1-7,11H,8-10H2,(H,17,18)
Standard InChI Key: XTAWOAMMJSXZCT-UHFFFAOYSA-N
Associated Targets(Human)
Poly [ADP-ribose] polymerase 11 83 Activities
Poly [ADP-ribose] polymerase 10 418 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: Unknown | 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: 237.30 | Molecular Weight (Monoisotopic): 237.1154 | AlogP: 2.56 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.85 | Np Likeness Score: 0.29 |
References
| 1. Morgan RK, Kirby IT, Vermehren-Schmaedick A, Rodriguez K, Cohen MS.. (2019) Rational Design of Cell-Active Inhibitors of PARP10., 10 (1): [PMID:30655950] [10.1021/acsmedchemlett.8b00429] |
Source
Source(1):