ID: ALA185932
Chembl Id: CHEMBL185932
PubChem CID: 10400290
Max Phase: Preclinical
Molecular Formula: C15H18N2O2
Molecular Weight: 258.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)COC(c2ccc3nc(N)ccc3c2)OC1
Standard InChI: InChI=1S/C15H18N2O2/c1-15(2)8-18-14(19-9-15)11-3-5-12-10(7-11)4-6-13(16)17-12/h3-7,14H,8-9H2,1-2H3,(H2,16,17)
Standard InChI Key: YTTUGTKDPVBCDZ-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: 258.32 | Molecular Weight (Monoisotopic): 258.1368 | AlogP: 2.89 | #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: 2.91 | CX LogD: 2.89 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.85 | Np Likeness Score: 0.26 |
| 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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