| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4578510
Max Phase: Preclinical
Molecular Formula: C13H17N5
Molecular Weight: 243.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNc1cc(Nc2cccc(C)c2C)nc(N)n1
Standard InChI: InChI=1S/C13H17N5/c1-8-5-4-6-10(9(8)2)16-12-7-11(15-3)17-13(14)18-12/h4-7H,1-3H3,(H4,14,15,16,17,18)
Standard InChI Key: JDEFXJIIKYRHNP-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: 243.31 | Molecular Weight (Monoisotopic): 243.1484 | AlogP: 2.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.42 | CX LogP: 3.03 | CX LogD: 2.99 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.77 | Np Likeness Score: -1.22 |
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):