| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5274451
Max Phase: Preclinical
Molecular Formula: C21H22FNO
Molecular Weight: 323.41
Associated Items:
Representations
Canonical SMILES: O=C1CCc2cc(-c3ccccc3F)ccc2C2(CCCCC2)N1
Standard InChI: InChI=1S/C21H22FNO/c22-19-7-3-2-6-17(19)15-8-10-18-16(14-15)9-11-20(24)23-21(18)12-4-1-5-13-21/h2-3,6-8,10,14H,1,4-5,9,11-13H2,(H,23,24)
Standard InChI Key: FUUOPLKUAWRLLD-UHFFFAOYSA-N
Associated Targets(Human)
Poly [ADP-ribose] polymerase-1 6206 Activities
A549 127892 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 |
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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: 323.41 | Molecular Weight (Monoisotopic): 323.1685 | AlogP: 4.71 | #Rotatable Bonds: 1 |
| 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: 12.52 | CX Basic pKa: | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: -0.15 |
References
| 1. Zhang J, Gao Y, Zhang Z, Zhao J, Jia W, Xia C, Wang F, Liu T.. (2022) Multi-therapies Based on PARP Inhibition: Potential Therapeutic Approaches for Cancer Treatment., 65 (24.0): [PMID:36512711] [10.1021/acs.jmedchem.2c01352] |
Source
Source(1):