| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2022487
Max Phase: Preclinical
Molecular Formula: C34H37N5O6
Molecular Weight: 611.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)Oc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
Standard InChI: InChI=1S/C34H37N5O6/c1-2-8-32(42)45-25-15-13-24(14-16-25)37-30(40)17-18-31(41)38-29(20-23-21-36-27-12-7-6-11-26(23)27)34(44)39-28(33(35)43)19-22-9-4-3-5-10-22/h3-7,9-16,21,28-29,36H,2,8,17-20H2,1H3,(H2,35,43)(H,37,40)(H,38,41)(H,39,44)/t28-,29-/m0/s1
Standard InChI Key: GZAKBHHITYLQTQ-VMPREFPWSA-N
Associated Targets(Human)
Pancreatic lipase 198 Activities
Associated Targets(non-human)
Lipase 13 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: Small molecule | 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 |
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Properties
| Molecular Weight: 611.70 | Molecular Weight (Monoisotopic): 611.2744 | AlogP: 3.53 | #Rotatable Bonds: 15 |
| Polar Surface Area: 172.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.13 | CX Basic pKa: | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.10 | Np Likeness Score: -0.44 |
References
| 1. Park S, Yu J.. (2012) An approach for differentiating isozymes. Construction of libraries containing short aromatic peptides as part of a method to design selective inhibitors against lipases., 22 (9): [PMID:22483390] [10.1016/j.bmcl.2012.03.048] |
Source
Source(1):