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ID: ALA1434450
Max Phase: Preclinical
Molecular Formula: C35H63N7O7
Molecular Weight: 693.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)NCCCCCc1cn([C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1
Standard InChI: InChI=1S/C35H63N7O7/c1-34(2,3)48-32(46)37-21-17-13-14-18-28-26-42(39-38-28)29(27-43)31(45)36-20-16-12-10-8-7-9-11-15-19-30(44)40-22-24-41(25-23-40)33(47)49-35(4,5)6/h26,29,43H,7-25,27H2,1-6H3,(H,36,45)(H,37,46)/t29-/m0/s1
Standard InChI Key: ZEWFDRRNFOUMJZ-LJAQVGFWSA-N
Associated Targets(Human)
Ras-related protein Rab-9A 22488 Activities
Beta-glucocerebrosidase 14647 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Type-1 angiotensin II receptor 5176 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Luteinizing hormone/Choriogonadotropin receptor 373 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Parathyroid hormone receptor 47172 Activities
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COUP transcription factor 2 234 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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INS1 2867 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Alpha trans-inducing protein (VP16) 945 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: 693.93 | Molecular Weight (Monoisotopic): 693.4789 | AlogP: 4.76 | #Rotatable Bonds: 20 |
| Polar Surface Area: 168.22 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 0.52 | CX LogP: 4.05 | CX LogD: 4.05 |
| Aromatic Rings: 1 | Heavy Atoms: 49 | QED Weighted: 0.16 | Np Likeness Score: -0.75 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):