| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4575540
Max Phase: Preclinical
Molecular Formula: C17H21N3O2S
Molecular Weight: 331.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-c2nc(NS(C)(=O)=O)cc3c2CCCN3)c1C
Standard InChI: InChI=1S/C17H21N3O2S/c1-11-6-4-7-13(12(11)2)17-14-8-5-9-18-15(14)10-16(19-17)20-23(3,21)22/h4,6-7,10,18H,5,8-9H2,1-3H3,(H,19,20)
Standard InChI Key: GLMQIIJYKOFTBX-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: 331.44 | Molecular Weight (Monoisotopic): 331.1354 | AlogP: 3.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.98 | CX Basic pKa: 0.88 | CX LogP: 2.74 | CX LogD: 2.65 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.91 | Np Likeness Score: -0.76 |
References
| 1. Farand J, Kropf JE, Blomgren P, Xu J, Schmitt AC, Newby ZE, Wang T, Murakami E, Barauskas O, Sudhamsu J, Feng JY, Niedziela-Majka A, Schultz BE, Schwartz K, Viatchenko-Karpinski S, Kornyeyev D, Kashishian A, Fan P, Chen X, Lansdon EB, Ports MO, Currie KS, Watkins WJ, Notte GT.. (2020) Discovery of Potent and Selective MTH1 Inhibitors for Oncology: Enabling Rapid Target (In)Validation., 11 (3): [PMID:32184970] [10.1021/acsmedchemlett.9b00420] |
Source
Source(1):