ID: ALA45771
Chembl Id: CHEMBL45771
PubChem CID: 20766920
Max Phase: Preclinical
Molecular Formula: C17H20N2O4
Molecular Weight: 316.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(NC(=O)C(=O)NC(C)(C)C)ccc1-c1ccco1
Standard InChI: InChI=1S/C17H20N2O4/c1-17(2,3)19-16(21)15(20)18-11-7-8-12(14(10-11)22-4)13-6-5-9-23-13/h5-10H,1-4H3,(H,18,20)(H,19,21)
Standard InChI Key: MKJYPPACECQDKN-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: 316.36 | Molecular Weight (Monoisotopic): 316.1423 | AlogP: 2.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.57 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.90 | CX Basic pKa: ┄ | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -1.30 |
| 1. Pickett SD, Sherborne BS, Wilkinson T, Bennett J, Borkakoti N, Broadhurst M, Hurst D, Kilford I, McKinnell M, Jones PS.. (2003) Discovery of novel low molecular weight inhibitors of IMPDH via virtual needle screening., 13 (10): [PMID:12729643] [10.1016/s0960-894x(03)00237-3] |
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