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ID: ALA1392501
Max Phase: Preclinical
Molecular Formula: C17H19ClN4O6S
Molecular Weight: 442.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C)Cn3cc(Cl)cn3)C2SC1
Standard InChI: InChI=1S/C17H19ClN4O6S/c1-8(4-21-5-11(18)3-19-21)14(24)20-12-15(25)22-13(17(26)27)10(6-28-9(2)23)7-29-16(12)22/h3,5,8,12,16H,4,6-7H2,1-2H3,(H,20,24)(H,26,27)
Standard InChI Key: VPIBZGSOORZASO-UHFFFAOYSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
MAP kinase ERK2 25055 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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Geminin 128009 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Beta-lactamase AmpC 62480 Activities
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Streptokinase A 5805 Activities
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Plasmodium falciparum 966862 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: 442.88 | Molecular Weight (Monoisotopic): 442.0714 | AlogP: 0.47 | #Rotatable Bonds: 7 |
| Polar Surface Area: 130.83 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.52 | CX Basic pKa: 1.52 | CX LogP: -0.37 | CX LogD: -3.62 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -0.27 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):