| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3804939
Max Phase: Preclinical
Molecular Formula: C25H29N3O4S
Molecular Weight: 467.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)C2CCN(C(=O)CCCc3nc4c(C)scc4c(=O)[nH]3)CC2)cc1C
Standard InChI: InChI=1S/C25H29N3O4S/c1-15-13-18(7-8-20(15)32-3)24(30)17-9-11-28(12-10-17)22(29)6-4-5-21-26-23-16(2)33-14-19(23)25(31)27-21/h7-8,13-14,17H,4-6,9-12H2,1-3H3,(H,26,27,31)
Standard InChI Key: PPFZSMPPXPFDAK-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
| 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: 467.59 | Molecular Weight (Monoisotopic): 467.1879 | AlogP: 4.05 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.70 | CX Basic pKa: 3.97 | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: -1.31 |
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):