ID: ALA4228372
Chembl Id: CHEMBL4228372
PubChem CID: 118195560
Max Phase: Preclinical
Molecular Formula: C18H27NO3
Molecular Weight: 305.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1cc(C(=O)N2CCO[C@H](C)C2)cc(C(C)C)c1O
Standard InChI: InChI=1S/C18H27NO3/c1-11(2)15-8-14(9-16(12(3)4)17(15)20)18(21)19-6-7-22-13(5)10-19/h8-9,11-13,20H,6-7,10H2,1-5H3/t13-/m1/s1
Standard InChI Key: VXWCEFDYQGTMKE-CYBMUJFWSA-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: 305.42 | Molecular Weight (Monoisotopic): 305.1991 | AlogP: 3.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.45 | CX Basic pKa: ┄ | CX LogP: 3.66 | CX LogD: 3.65 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.93 | Np Likeness Score: -0.73 |
| 1. Cioffi CL.. (2018) Modulation of Glycine-Mediated Spinal Neurotransmission for the Treatment of Chronic Pain., 61 (7): [PMID:28876062] [10.1021/acs.jmedchem.7b00956] |
Source(1):
