ID: ALA4295023
Chembl Id: CHEMBL4295023
PubChem CID: 145994075
Max Phase: Preclinical
Molecular Formula: C7H12N4O2
Molecular Weight: 184.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H]1N[C@@H](c2c[nH]nn2)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C7H12N4O2/c1-3-6(12)7(13)5(9-3)4-2-8-11-10-4/h2-3,5-7,9,12-13H,1H3,(H,8,10,11)/t3-,5-,6+,7-/m0/s1
Standard InChI Key: WFDGPMHOBFBDIS-OIADKPKDSA-N
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 184.20 | Molecular Weight (Monoisotopic): 184.0960 | AlogP: -1.44 | #Rotatable Bonds: 1 |
| Polar Surface Area: 94.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.78 | CX Basic pKa: 7.50 | CX LogP: -1.46 | CX LogD: -1.65 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.43 | Np Likeness Score: 0.57 |
| 1. Carmona AT, Carrión-Jiménez S, Pingitore V, Moreno-Clavijo E, Robina I, Moreno-Vargas AJ.. (2018) Harnessing pyrrolidine iminosugars into dimeric structures for the rapid discovery of divalent glycosidase inhibitors., 151 [PMID:29674295] [10.1016/j.ejmech.2018.04.008] |
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