ID: ALA426622
Chembl Id: CHEMBL426622
PubChem CID: 11195579
Max Phase: Preclinical
Molecular Formula: C13H14N2O2
Molecular Weight: 230.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc2cc(C3OCCCO3)ccc2n1
Standard InChI: InChI=1S/C13H14N2O2/c14-12-5-3-9-8-10(2-4-11(9)15-12)13-16-6-1-7-17-13/h2-5,8,13H,1,6-7H2,(H2,14,15)
Standard InChI Key: QTYSUHTYOLPZNR-UHFFFAOYSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 230.27 | Molecular Weight (Monoisotopic): 230.1055 | AlogP: 2.25 | #Rotatable Bonds: 1 |
| Polar Surface Area: 57.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.09 | CX LogP: 1.94 | CX LogD: 1.92 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: -0.23 |
| 1. Inglis SR, Stojkoski C, Branson KM, Cawthray JF, Fritz D, Wiadrowski E, Pyke SM, Booker GW.. (2004) Identification and specificity studies of small-molecule ligands for SH3 protein domains., 47 (22): [PMID:15481978] [10.1021/jm049533z] |
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