| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3806049
Max Phase: Preclinical
Molecular Formula: C23H30N6O3
Molecular Weight: 438.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)n1cc(C(=O)C2CCN(C(=O)CCCc3nc4c(ccn4C)c(=O)[nH]3)CC2)cn1
Standard InChI: InChI=1S/C23H30N6O3/c1-15(2)29-14-17(13-24-29)21(31)16-7-11-28(12-8-16)20(30)6-4-5-19-25-22-18(23(32)26-19)9-10-27(22)3/h9-10,13-16H,4-8,11-12H2,1-3H3,(H,25,26,32)
Standard InChI Key: LMUIMYHRSNNJLB-UHFFFAOYSA-N
Associated Targets(Human)
Tankyrase 1/2 384 Activities
Tankyrase-2 1531 Activities
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Tankyrase-1 1241 Activities
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Poly [ADP-ribose] polymerase-1 6206 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: 438.53 | Molecular Weight (Monoisotopic): 438.2379 | AlogP: 2.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.88 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.58 | CX Basic pKa: 3.86 | CX LogP: 1.10 | CX LogD: 1.10 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.57 | Np Likeness Score: -1.50 |
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):