| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3663650
Max Phase: Preclinical
Molecular Formula: C20H27FN4O2
Molecular Weight: 374.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c2cc(F)cc(C(N)=O)c2c(=O)n1C1CCN(C2CCCCC2)CC1
Standard InChI: InChI=1S/C20H27FN4O2/c1-23-17-12-13(21)11-16(19(22)26)18(17)20(27)25(23)15-7-9-24(10-8-15)14-5-3-2-4-6-14/h11-12,14-15H,2-10H2,1H3,(H2,22,26)
Standard InChI Key: PQXUCBRUEQVEIZ-UHFFFAOYSA-N
Associated Targets(Human)
Poly [ADP-ribose] polymerase 3 206 Activities
Poly [ADP-ribose] polymerase 2 1185 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 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 |
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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: 374.46 | Molecular Weight (Monoisotopic): 374.2118 | AlogP: 2.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.26 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.91 | CX Basic pKa: 9.42 | CX LogP: 2.04 | CX LogD: 0.04 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.90 | Np Likeness Score: -0.80 |
References
| 1. (2015) 3-Oxo-2,3-dihydro-1H-indazole-4-carboxamide derivatives as PARP-1 inhibitors, |
Source
Source(1):