ID: ALA3228399
Chembl Id: CHEMBL3228399
PubChem CID: 90654301
Max Phase: Preclinical
Molecular Formula: C10H14N2O5
Molecular Weight: 152.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1cccc(=N)n1C.O=C(O)C(=O)O
Standard InChI: InChI=1S/C8H12N2O.C2H2O4/c1-3-11-8-6-4-5-7(9)10(8)2;3-1(4)2(5)6/h4-6,9H,3H2,1-2H3;(H,3,4)(H,5,6)
Standard InChI Key: KLVGJOQCMITPDV-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: 152.20 | Molecular Weight (Monoisotopic): 152.0950 | AlogP: 0.90 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.01 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.95 | CX LogP: 1.01 | CX LogD: -1.40 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.67 | Np Likeness Score: -0.21 |
| 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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