ID: ALA4749057
Chembl Id: CHEMBL4749057
PubChem CID: 162649928
Max Phase: Preclinical
Molecular Formula: C11H16N2O2
Molecular Weight: 208.26
Molecule Type: Unknown
Associated Items:
Canonical SMILES: OC[C@H]1CN(Cc2ccccn2)C[C@@H]1O
Standard InChI: InChI=1S/C11H16N2O2/c14-8-9-5-13(7-11(9)15)6-10-3-1-2-4-12-10/h1-4,9,11,14-15H,5-8H2/t9-,11+/m1/s1
Standard InChI Key: BENAMZBWYYWKFL-KOLCDFICSA-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: Unknown | 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: 208.26 | Molecular Weight (Monoisotopic): 208.1212 | AlogP: -0.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.81 | CX LogP: -0.66 | CX LogD: -1.21 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.73 | Np Likeness Score: -0.86 |
| 1. Mas Claret E,Al Yahyaei B,Chu S,Elliott RM,Imperato M,Lopez A,Meira LB,Howlin BJ,Whelligan DK. (2020) An aza-nucleoside, fragment-like inhibitor of the DNA repair enzyme alkyladenine glycosylase (AAG)., 28 (11): [PMID:32327352] [10.1016/j.bmc.2020.115507] |
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