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ID: ALA461754
Max Phase: Preclinical
Molecular Formula: C22H22O7
Molecular Weight: 398.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(OC)cc3)OC2=O)cc1
Standard InChI: InChI=1S/C22H22O7/c1-26-18-7-3-15(4-8-18)11-17-12-22(13-23,29-21(17)25)14-28-20(24)16-5-9-19(27-2)10-6-16/h3-11,23H,12-14H2,1-2H3/b17-11+
Standard InChI Key: PQLKHTRGIRKEMK-GZTJUZNOSA-N
Associated Targets(Human)
PRKCA Tchem Protein kinase C alpha (5923 Activities)
PRKCE Tchem Protein kinase C epsilon (1520 Activities)
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RASGRP3 Tchem RAS guanyl releasing protein 3 (130 Activities)
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Associated Targets(non-human)
Prkca Protein kinase C alpha (292 Activities)
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Prkca Protein kinase C alpha (23 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: 398.41 | Molecular Weight (Monoisotopic): 398.1366 | AlogP: 2.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 91.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: 0.62 |
References
| 1. Duan D, Sigano DM, Kelley JA, Lai CC, Lewin NE, Kedei N, Peach ML, Lee J, Abeyweera TP, Rotenberg SA, Kim H, Kim YH, El Kazzouli S, Chung JU, Young HA, Young MR, Baker A, Colburn NH, Haimovitz-Friedman A, Truman JP, Parrish DA, Deschamps JR, Perry NA, Surawski RJ, Blumberg PM, Marquez VE.. (2008) Conformationally constrained analogues of diacylglycerol. 29. Cells sort diacylglycerol-lactone chemical zip codes to produce diverse and selective biological activities., 51 (17): [PMID:18698758] [10.1021/jm8001907] |
| 2. Duan D, Sigano DM, Kelley JA, Lai CC, Lewin NE, Kedei N, Peach ML, Lee J, Abeyweera TP, Rotenberg SA, Kim H, Kim YH, El Kazzouli S, Chung JU, Young HA, Young MR, Baker A, Colburn NH, Haimovitz-Friedman A, Truman JP, Parrish DA, Deschamps JR, Perry NA, Surawski RJ, Blumberg PM, Marquez VE.. (2008) Conformationally constrained analogues of diacylglycerol. 29. Cells sort diacylglycerol-lactone chemical zip codes to produce diverse and selective biological activities., 51 (17): [PMID:18698758] [10.1021/jm8001907] |
| 3. Ann J, Czikora A, Saini AS, Zhou X, Mitchell GA, Lewin NE, Peach ML, Blumberg PM, Lee J.. (2018) α-Arylidene Diacylglycerol-Lactones (DAG-Lactones) as Selective Ras Guanine-Releasing Protein 3 (RasGRP3) Ligands., 61 (14): [PMID:29860841] [10.1021/acs.jmedchem.8b00661] |
Source
Source(1):