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ID: ALA4776624
Max Phase: Preclinical
Molecular Formula: C21H21NO3
Molecular Weight: 335.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\Cc3ccc(N4CCCC4)cc3C2=O)ccc1O
Standard InChI: InChI=1S/C21H21NO3/c1-25-20-11-14(4-7-19(20)23)10-16-12-15-5-6-17(13-18(15)21(16)24)22-8-2-3-9-22/h4-7,10-11,13,23H,2-3,8-9,12H2,1H3/b16-10+
Standard InChI Key: NVQINGBIQLEIMK-MHWRWJLKSA-N
Associated Targets(Human)
Carboxylesterase 2 583 Activities
Acyl coenzyme A:cholesterol acyltransferase 1029 Activities
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Butyrylcholinesterase 7174 Activities
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Associated Targets(non-human)
Pancreatic triacylglycerol lipase 476 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 335.40 | Molecular Weight (Monoisotopic): 335.1521 | AlogP: 3.82 | #Rotatable Bonds: 3 |
| 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: 3.88 | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -0.12 |
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):