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ID: ALA1493864
Max Phase: Preclinical
Molecular Formula: C23H32N4O6S2
Molecular Weight: 524.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)S(=O)(=O)c1cc(NC(=O)CNc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1C
Standard InChI: InChI=1S/C23H32N4O6S2/c1-4-26(5-2)35(31,32)22-16-20(10-9-18(22)3)25-23(28)17-24-19-7-6-8-21(15-19)34(29,30)27-11-13-33-14-12-27/h6-10,15-16,24H,4-5,11-14,17H2,1-3H3,(H,25,28)
Standard InChI Key: KDQFNBFRSFIJGL-UHFFFAOYSA-N
Associated Targets(Human)
Ras-related protein Rab-9A 22488 Activities
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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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Galanin receptor 3 273 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 Activities
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Aberrant vpr protein 14595 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: 524.67 | Molecular Weight (Monoisotopic): 524.1763 | AlogP: 2.10 | #Rotatable Bonds: 10 |
| Polar Surface Area: 125.12 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.25 | CX Basic pKa: 1.15 | CX LogP: 1.47 | CX LogD: 1.47 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.49 | Np Likeness Score: -2.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):