| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4593996
Max Phase: Preclinical
Molecular Formula: C16H19N3
Molecular Weight: 253.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-c2nc(N)cc3c2CCCN3)c1C
Standard InChI: InChI=1S/C16H19N3/c1-10-5-3-6-12(11(10)2)16-13-7-4-8-18-14(13)9-15(17)19-16/h3,5-6,9,18H,4,7-8H2,1-2H3,(H2,17,19)
Standard InChI Key: DWOVZSYDAWWAOC-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: 253.35 | Molecular Weight (Monoisotopic): 253.1579 | AlogP: 3.31 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.94 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.52 | CX LogP: 3.54 | CX LogD: 1.80 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.82 | Np Likeness Score: -0.21 |
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):