ID: ALA1178768
Chembl Id: CHEMBL1178768
PubChem CID: 10012704
Max Phase: Preclinical
Molecular Formula: C9H20N2O2
Molecular Weight: 188.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCO/N=C/C(O)CNC(C)(C)C
Standard InChI: InChI=1S/C9H20N2O2/c1-5-13-11-7-8(12)6-10-9(2,3)4/h7-8,10,12H,5-6H2,1-4H3/b11-7+
Standard InChI Key: XTWDPMSYYKHNOK-YRNVUSSQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 188.27 | Molecular Weight (Monoisotopic): 188.1525 | AlogP: 0.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 53.85 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.83 | CX Basic pKa: 9.60 | CX LogP: 0.45 | CX LogD: -1.72 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.49 | Np Likeness Score: -0.21 |
| 1. Subbaiah MAM, Meanwell NA.. (2021) Bioisosteres of the Phenyl Ring: Recent Strategic Applications in Lead Optimization and Drug Design., 64 (19.0): [PMID:34591488] [10.1021/acs.jmedchem.1c01215] |
Source(1):
