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ID: ALA4643782
Max Phase: Preclinical
Molecular Formula: C25H25NO3
Molecular Weight: 387.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCCc1ccccc1)C(=O)NCCc1ccc(Oc2ccccc2)cc1
Standard InChI: InChI=1S/C25H25NO3/c27-24(13-7-10-20-8-3-1-4-9-20)25(28)26-19-18-21-14-16-23(17-15-21)29-22-11-5-2-6-12-22/h1-6,8-9,11-12,14-17H,7,10,13,18-19H2,(H,26,28)
Standard InChI Key: YWYSSOKJGYXYIM-UHFFFAOYSA-N
Associated Targets(Human)
Phospholipase A and acyltransferase 2 67 Activities
HRAS-like suppressor 3 57 Activities
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Phospholipase A and acyltransferase 4 58 Activities
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Phospholipase A and acyltransferase 5 67 Activities
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Cannabinoid CB1 receptor 20913 Activities
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Cannabinoid CB2 receptor 16942 Activities
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N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D 115 Activities
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Cytosolic phospholipase A2 epsilon 1 Activities
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Monoglyceride lipase 1909 Activities
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U2OS 164939 Activities
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Cytosolic phospholipase A2 785 Activities
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Phospholipase A2 group 1VB 71 Activities
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Cytosolic phospholipase A2 gamma 9 Activities
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Phospholipase A2 group 1VD 1 Activities
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Associated Targets(non-human)
Sn1-specific diacylglycerol lipase alpha 127 Activities
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Sn1-specific diacylglycerol lipase beta 48 Activities
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Anandamide amidohydrolase 476 Activities
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Monoacylglycerol lipase ABHD6 221 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
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Properties
| Molecular Weight: 387.48 | Molecular Weight (Monoisotopic): 387.1834 | AlogP: 4.73 | #Rotatable Bonds: 10 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.02 | CX Basic pKa: | CX LogP: 5.72 | CX LogD: 5.72 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -0.38 |
References
| 1. Zhou J, Mock ED, Al Ayed K, Di X, Kantae V, Burggraaff L, Stevens AF, Martella A, Mohr F, Jiang M, van der Wel T, Wendel TJ, Ofman TP, Tran Y, de Koster N, van Westen GJP, Hankemeier T, van der Stelt M.. (2020) Structure-Activity Relationship Studies of α-Ketoamides as Inhibitors of the Phospholipase A and Acyltransferase Enzyme Family., 63 (17): [PMID:32787138] [10.1021/acs.jmedchem.0c00522] |
Source
Source(1):