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ID: ALA4212095
Max Phase: Preclinical
Molecular Formula: C16H16Cl2N2O3
Molecular Weight: 355.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1ccc(C(=O)NCCCc2ccc(Cl)c(Cl)c2)c(O)c1=O
Standard InChI: InChI=1S/C16H16Cl2N2O3/c1-20-8-6-11(14(21)16(20)23)15(22)19-7-2-3-10-4-5-12(17)13(18)9-10/h4-6,8-9,21H,2-3,7H2,1H3,(H,19,22)
Standard InChI Key: BLOUPYAWOJLXAX-UHFFFAOYSA-N
Associated Targets(Human)
Endothelial lipase 1021 Activities
Lipoprotein lipase 101 Activities
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Hepatic lipase 436 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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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 |
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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: 355.22 | Molecular Weight (Monoisotopic): 354.0538 | AlogP: 2.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.10 | CX Basic pKa: | CX LogP: 2.51 | CX LogD: 2.50 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.81 | Np Likeness Score: -0.89 |
References
| 1. Hangeland JJ, Abell LM, Adam LP, Jiang J, Friends TJ, Haque LE, Neels J, Onorato JM, Chen AYA, Taylor DS, Yin X, Harrity TW, Basso MD, Yang R, Sleph PG, Gordon DA, Huang CS, Wexler RR, Finlay HJ, Lawrence RM.. (2018) PK/PD Disconnect Observed with a Reversible Endothelial Lipase Inhibitor., 9 (7): [PMID:30034599] [10.1021/acsmedchemlett.8b00138] |
Source
Source(1):