| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4748399
Max Phase: Preclinical
Molecular Formula: C21H23NO3
Molecular Weight: 337.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(OC)c1)C2
Standard InChI: InChI=1S/C21H23NO3/c1-4-22(5-2)17-8-7-15-12-16(21(24)18(15)13-17)10-14-6-9-19(23)20(11-14)25-3/h6-11,13,23H,4-5,12H2,1-3H3/b16-10+
Standard InChI Key: IIIWABDJIQMXHU-MHWRWJLKSA-N
Associated Targets(Human)
Carboxylesterase 2 583 Activities
Associated Targets(non-human)
Pancreatic triacylglycerol lipase 476 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 337.42 | Molecular Weight (Monoisotopic): 337.1678 | AlogP: 4.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.48 | CX Basic pKa: 4.58 | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.84 | Np Likeness Score: -0.10 |
References
| 1. Huo PC,Hu Q,Shu S,Zhou QH,He RJ,Hou J,Guan XQ,Tu DZ,Hou XD,Liu P,Zhang N,Liu ZG,Ge GB. (2021) Design, synthesis and biological evaluation of novel chalcone-like compounds as potent and reversible pancreatic lipase inhibitors., 29 [PMID:33214035] [10.1016/j.bmc.2020.115853] |
| 2. Huo PC,Guan XQ,Liu P,Song YQ,Sun MR,He RJ,Zou LW,Xue LJ,Shi JH,Zhang N,Liu ZG,Ge GB. (2021) Design, synthesis and biological evaluation of indanone-chalcone hybrids as potent and selective hCES2A inhibitors., 209 [PMID:33007602] [10.1016/j.ejmech.2020.112856] |
Source
Source(1):