| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5273764
Max Phase: Preclinical
Molecular Formula: C13H13N5O
Molecular Weight: 255.28
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC(=O)NN=C1c1ccc(-n2cnnc2)cc1
Standard InChI: InChI=1S/C13H13N5O/c1-9-6-12(19)16-17-13(9)10-2-4-11(5-3-10)18-7-14-15-8-18/h2-5,7-9H,6H2,1H3,(H,16,19)/t9-/m1/s1
Standard InChI Key: GPJHVOAIMGZTOV-SECBINFHSA-N
Associated Targets(Human)
A498 42825 Activities
HeLa 62764 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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Properties
| Molecular Weight: 255.28 | Molecular Weight (Monoisotopic): 255.1120 | AlogP: 1.13 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.79 | CX Basic pKa: 1.65 | CX LogP: 0.35 | CX LogD: 0.35 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.87 | Np Likeness Score: -1.16 |
References
| 1. Lewis TA, de Waal L, Wu X, Youngsaye W, Wengner A, Kopitz C, Lange M, Gradl S, Ellermann M, Lienau P, Schreiber SL, Greulich H, Meyerson M.. (2019) Optimization of PDE3A Modulators for SLFN12-Dependent Cancer Cell Killing., 10 (11): [PMID:31749907] [10.1021/acsmedchemlett.9b00360] |
Source
Source(1):