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ID: ALA1725742
Max Phase: Preclinical
Molecular Formula: C36H48N2O7
Molecular Weight: 620.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1
Standard InChI: InChI=1S/C36H48N2O7/c1-6-14-29(23-32(40)38(20-21-39)25-28-18-12-9-13-19-28)34(42)37-31(22-27-16-10-8-11-17-27)26-44-35(43)30(15-7-2)24-33(41)45-36(3,4)5/h6-13,16-19,29-31,39H,1-2,14-15,20-26H2,3-5H3,(H,37,42)/t29-,30+,31+/m1/s1
Standard InChI Key: JLEWQQCLKHKHGB-AYQJTBPPSA-N
Associated Targets(Human)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 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: 620.79 | Molecular Weight (Monoisotopic): 620.3462 | AlogP: 4.78 | #Rotatable Bonds: 19 |
| Polar Surface Area: 122.24 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.80 | CX LogD: 4.80 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.17 | Np Likeness Score: -0.25 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):