| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2325219
Max Phase: Preclinical
Molecular Formula: C28H28ClN7O3S
Molecular Weight: 578.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCOCCCOc1cccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccccc3Cl)n2)c1
Standard InChI: InChI=1S/C28H28ClN7O3S/c29-23-8-1-2-9-24(23)36-27(20-10-13-31-14-11-20)33-34-28(36)40-19-25-32-26(35-39-25)21-6-3-7-22(18-21)38-17-5-16-37-15-4-12-30/h1-3,6-11,13-14,18H,4-5,12,15-17,19,30H2
Standard InChI Key: LLSIXRBOETXJEL-UHFFFAOYSA-N
Associated Targets(Human)
Tankyrase 1/2 384 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 578.10 | Molecular Weight (Monoisotopic): 577.1663 | AlogP: 5.46 | #Rotatable Bonds: 14 |
| Polar Surface Area: 127.00 | Molecular Species: BASE | HBA: 11 | HBD: 1 |
| #RO5 Violations: 3 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.14 | CX LogP: 4.11 | CX LogD: 1.49 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.13 | Np Likeness Score: -2.09 |
References
| 1. Voronkov A, Holsworth DD, Waaler J, Wilson SR, Ekblad B, Perdreau-Dahl H, Dinh H, Drewes G, Hopf C, Morth JP, Krauss S.. (2013) Structural basis and SAR for G007-LK, a lead stage 1,2,4-triazole based specific tankyrase 1/2 inhibitor., 56 (7): [PMID:23473363] [10.1021/jm4000566] |
Source
Source(1):