| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4104536
Max Phase: Preclinical
Molecular Formula: C12H8ClN3
Molecular Weight: 229.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1cccc(-c2ccnc3[nH]ncc23)c1
Standard InChI: InChI=1S/C12H8ClN3/c13-9-3-1-2-8(6-9)10-4-5-14-12-11(10)7-15-16-12/h1-7H,(H,14,15,16)
Standard InChI Key: IEOSMIUCSRKLEO-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: 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: 229.67 | Molecular Weight (Monoisotopic): 229.0407 | AlogP: 3.28 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.53 | CX Basic pKa: 1.71 | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.70 | Np Likeness Score: -1.60 |
References
| 1. Rahm F, Viklund J, Trésaugues L, Ellermann M, Giese A, Ericsson U, Forsblom R, Ginman T, Günther J, Hallberg K, Lindström J, Persson LB, Silvander C, Talagas A, Díaz-Sáez L, Fedorov O, Huber KVM, Panagakou I, Siejka P, Gorjánácz M, Bauser M, Andersson M.. (2018) Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design., 61 (6): [PMID:29485874] [10.1021/acs.jmedchem.7b01884] |
Source
Source(1):