ID: ALA3228397
Chembl Id: CHEMBL3228397
PubChem CID: 90654298
Max Phase: Preclinical
Molecular Formula: C8H11N3O4
Molecular Weight: 123.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1c(N)cccc1=N.O=C(O)C(=O)O
Standard InChI: InChI=1S/C6H9N3.C2H2O4/c1-9-5(7)3-2-4-6(9)8;3-1(4)2(5)6/h2-4,7H,8H2,1H3;(H,3,4)(H,5,6)
Standard InChI Key: LJBFSRREGFXHJY-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: 123.16 | Molecular Weight (Monoisotopic): 123.0796 | AlogP: 0.09 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 54.80 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 14.77 | CX LogP: -0.10 | CX LogD: -2.51 |
| Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.50 | Np Likeness Score: 0.08 |
| 1. Rokach J, Hamel P, Hunter NR, Reader G, Rooney CS, Anderson PS, Cragoe EJ, Mandel LR.. (1979) Cyclic amidine inhibitors of indolamine N-methyltransferase., 22 (3): [PMID:423205] [10.1021/jm00189a004] |
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