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ID: ALA1335846
Max Phase: Preclinical
Molecular Formula: C32H28ClNO4
Molecular Weight: 426.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cc(-c3ccc(C)cc3)[n+](-c3ccccc3)c(-c3ccc(C)cc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
Standard InChI: InChI=1S/C32H28N.ClHO4/c1-23-9-15-26(16-10-23)29-21-31(27-17-11-24(2)12-18-27)33(30-7-5-4-6-8-30)32(22-29)28-19-13-25(3)14-20-28;2-1(3,4)5/h4-22H,1-3H3;(H,2,3,4,5)/q+1;/p-1
Standard InChI Key: YCEOWBGZYUGJRZ-UHFFFAOYSA-M
Associated Targets(Human)
Ras-related protein Rab-9A 22488 Activities
BJ 6930 Activities
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Niemann-Pick C1 protein 18985 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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Prenyl protein specific protease 365 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 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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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Parathyroid hormone receptor 47172 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Trypsin 394 Activities
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CAAX prenyl protease 1 95 Activities
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HSP40, subfamily A, putative 505 Activities
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Plasmodium falciparum 966862 Activities
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INS1 2867 Activities
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Transcription factor SKN7 365 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: 426.58 | Molecular Weight (Monoisotopic): 426.2216 | AlogP: 7.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 3.88 | Molecular Species: | HBA: 0 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.17 | CX LogD: 6.17 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: -0.40 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):