| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5091214
Max Phase: Preclinical
Molecular Formula: C27H24FN7O2S
Molecular Weight: 529.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccnc5cc(F)cnc45)C3)n2-c2ccc(C)s2)nc1
Standard InChI: InChI=1S/C27H24FN7O2S/c1-3-37-19-5-6-21(30-14-19)26-34-33-25(35(26)23-7-4-15(2)38-23)16-10-18(11-16)32-27(36)20-8-9-29-22-12-17(28)13-31-24(20)22/h4-9,12-14,16,18H,3,10-11H2,1-2H3,(H,32,36)/t16-,18-
Standard InChI Key: GGDVBDMHHLCSCE-SAABIXHNSA-N
Associated Targets(Human)
Tankyrase-2 1531 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 529.60 | Molecular Weight (Monoisotopic): 529.1696 | AlogP: 4.86 | #Rotatable Bonds: 7 |
| Polar Surface Area: 107.71 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.14 | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: -1.61 |
References
| 1. Leenders RGG, Brinch SA, Sowa ST, Amundsen-Isaksen E, Galera-Prat A, Murthy S, Aertssen S, Smits JN, Nieczypor P, Damen E, Wegert A, Nazaré M, Lehtiö L, Waaler J, Krauss S.. (2021) Development of a 1,2,4-Triazole-Based Lead Tankyrase Inhibitor: Part II., 64 (24.0): [PMID:34878777] [10.1021/acs.jmedchem.1c01264] |
Source
Source(1):