Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA2268832
Max Phase: Preclinical
Molecular Formula: C17H18ClNO4
Molecular Weight: 335.79
Molecule Type: Small molecule
Associated Items:
ID: ALA2268832
Max Phase: Preclinical
Molecular Formula: C17H18ClNO4
Molecular Weight: 335.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)NCCOc1ccc(Oc2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C17H18ClNO4/c1-2-21-17(20)19-11-12-22-14-7-9-16(10-8-14)23-15-5-3-13(18)4-6-15/h3-10H,2,11-12H2,1H3,(H,19,20)
Standard InChI Key: XZFYFRNAOMLGAZ-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: 335.79 | Molecular Weight (Monoisotopic): 335.0924 | AlogP: 4.26 | #Rotatable Bonds: 7 |
Polar Surface Area: 56.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 13.90 | CX Basic pKa: | CX LogP: 3.92 | CX LogD: 3.92 |
Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -1.06 |
1. Ujváry I, Matolcsy G, Bélai I, Szurdoki F, Bauer K, Varjas L, Kramer KJ.. (1996) Projuvenoids: synthesis and biological evaluation of sulfenylated, sulfinylated, and sulfonylated carbamates., 32 (3): [PMID:8756313] [10.1002/(sici)1520-6327(1996)32:3/4<659::aid-arch37>3.3.co;2-w] |
Source(1):