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ID: ALA3805393
Max Phase: Preclinical
Molecular Formula: C23H25FN4O4
Molecular Weight: 440.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)C2CCN(C(=O)CCCc3cn4cc(F)cc4c(=O)[nH]3)CC2)cn1
Standard InChI: InChI=1S/C23H25FN4O4/c1-32-20-6-5-16(12-25-20)22(30)15-7-9-27(10-8-15)21(29)4-2-3-18-14-28-13-17(24)11-19(28)23(31)26-18/h5-6,11-15H,2-4,7-10H2,1H3,(H,26,31)
Standard InChI Key: ZWSDFCUUVVGTIL-UHFFFAOYSA-N
Associated Targets(Human)
Tankyrase 1/2 384 Activities
Tankyrase-2 1531 Activities
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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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Tankyrase-1 1241 Activities
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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: 440.48 | Molecular Weight (Monoisotopic): 440.1860 | AlogP: 2.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.93 | CX Basic pKa: 2.57 | CX LogP: 1.58 | CX LogD: 1.58 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.57 | Np Likeness Score: -1.32 |
References
| 1. Abdel-Magid AF.. (2016) Potential Use of Inhibitors of Tankyrases and PARP-1 as Treatment for Cancer and Other Diseases., 7 (3): [PMID:26985304] [10.1021/acsmedchemlett.6b00017] |
Source
Source(1):