ID: ALA3277907
Chembl Id: CHEMBL3277907
PubChem CID: 90680075
Max Phase: Preclinical
Molecular Formula: C7H11ClN2O2
Molecular Weight: 154.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ncc(CO)c(N)c1O.Cl
Standard InChI: InChI=1S/C7H10N2O2.ClH/c1-4-7(11)6(8)5(3-10)2-9-4;/h2,10-11H,3H2,1H3,(H2,8,9);1H
Standard InChI Key: AKRMEYLVDOBDIB-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: 154.17 | Molecular Weight (Monoisotopic): 154.0742 | AlogP: 0.17 | #Rotatable Bonds: 1 |
| Polar Surface Area: 79.37 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.21 | CX Basic pKa: 10.22 | CX LogP: -1.62 | CX LogD: -2.40 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.54 | Np Likeness Score: 0.20 |
| 1. Korytnyk W, Ghosh AC, Potti PG, Srivastava SC.. (1976) Synthesis and biological properties of 4-amino- and 4-bromo-4-norpyridoxol. New approaches for the modification of the 4 position of vitamin B6., 19 (8): [PMID:966255] [10.1021/jm00230a003] |
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