ID: ALA3228400
Chembl Id: CHEMBL3228400
Max Phase: Preclinical
Molecular Formula: C10H14N2O4
Molecular Weight: 110.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCC=CC1=N.O=C(O)/C=C/C(=O)O
Standard InChI: InChI=1S/C6H10N2.C4H4O4/c1-8-5-3-2-4-6(8)7;5-3(6)1-2-4(7)8/h2,4,7H,3,5H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Standard InChI Key: IRHHGELGAAZXIU-WLHGVMLRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 110.16 | Molecular Weight (Monoisotopic): 110.0844 | AlogP: 0.86 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 27.09 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 12.27 | CX LogP: 0.25 | CX LogD: -2.17 |
| Aromatic Rings: ┄ | Heavy Atoms: 8 | QED Weighted: 0.49 | Np Likeness Score: 0.67 |
| 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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