| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4749745
Max Phase: Preclinical
Molecular Formula: C20H19ClFN3O3
Molecular Weight: 403.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2ncc(C(=O)N(C)C)c(Nc3ccc(Cl)cc3F)c2cc1OC
Standard InChI: InChI=1S/C20H19ClFN3O3/c1-25(2)20(26)13-10-23-16-9-18(28-4)17(27-3)8-12(16)19(13)24-15-6-5-11(21)7-14(15)22/h5-10H,1-4H3,(H,23,24)
Standard InChI Key: GQMSZQRRWWHXPQ-UHFFFAOYSA-N
Associated Targets(Human)
7,8-dihydro-8-oxoguanine triphosphatase 280 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: 403.84 | Molecular Weight (Monoisotopic): 403.1099 | AlogP: 4.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.52 | CX LogP: 4.60 | CX LogD: 4.55 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -1.58 |
References
| 1. Kettle JG,Alwan H,Bista M,Breed J,Davies NL,Eckersley K,Fillery S,Foote KM,Goodwin L,Jones DR,Käck H,Lau A,Nissink JW,Read J,Scott JS,Taylor B,Walker G,Wissler L,Wylot M. (2016) Potent and Selective Inhibitors of MTH1 Probe Its Role in Cancer Cell Survival., 59 (6): [PMID:26878898] [10.1021/acs.jmedchem.5b01760] |
Source
Source(1):