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ID: ALA1708569
Max Phase: Preclinical
Molecular Formula: C21H24N2O7S
Molecular Weight: 448.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
Standard InChI: InChI=1S/C21H24N2O7S/c1-2-12-29-17-8-6-15(7-9-17)19(24)10-11-21(26)30-14-20(25)23-16-4-3-5-18(13-16)31(22,27)28/h3-9,13H,2,10-12,14H2,1H3,(H,23,25)(H2,22,27,28)
Standard InChI Key: WKVZUSXNKBVTFE-UHFFFAOYSA-N
Associated Targets(Human)
ATPase family AAA domain-containing protein 5 122566 Activities
Geminin 128009 Activities
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Associated Targets(non-human)
PvdQ 215 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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
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Mechanisms of Action
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Properties
| Molecular Weight: 448.50 | Molecular Weight (Monoisotopic): 448.1304 | AlogP: 2.27 | #Rotatable Bonds: 11 |
| Polar Surface Area: 141.86 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.08 | CX Basic pKa: | CX LogP: 1.74 | CX LogD: 1.74 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -1.63 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):