ID: ALA4082670
Chembl Id: CHEMBL4082670
PubChem CID: 24709329
Max Phase: Preclinical
Molecular Formula: C9H9N5
Molecular Weight: 187.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)c1ccc(-n2cccn2)nc1
Standard InChI: InChI=1S/C9H9N5/c10-9(11)7-2-3-8(12-6-7)14-5-1-4-13-14/h1-6H,(H3,10,11)
Standard InChI Key: APMYQQRXJDPNKY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 187.21 | Molecular Weight (Monoisotopic): 187.0858 | AlogP: 0.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.58 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.78 | CX LogP: 0.36 | CX LogD: -2.01 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.53 | Np Likeness Score: -2.69 |
| 1. Morreale FE, Testa A, Chaugule VK, Bortoluzzi A, Ciulli A, Walden H.. (2017) Mind the Metal: A Fragment Library-Derived Zinc Impurity Binds the E2 Ubiquitin-Conjugating Enzyme Ube2T and Induces Structural Rearrangements., 60 (19): [PMID:28933844] [10.1021/acs.jmedchem.7b01071] |
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