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ID: ALA1412449
Max Phase: Preclinical
Molecular Formula: C14H12N4O4S
Molecular Weight: 332.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1no[n+]([O-])c1COc1ccc(/C=C2\NC(=S)NC2=O)cc1
Standard InChI: InChI=1S/C14H12N4O4S/c1-8-12(18(20)22-17-8)7-21-10-4-2-9(3-5-10)6-11-13(19)16-14(23)15-11/h2-6H,7H2,1H3,(H2,15,16,19,23)/b11-6-
Standard InChI Key: HTSPVMAXDHUKNN-WDZFZDKYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 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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DNA polymerase eta 21678 Activities
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Steroidogenic factor 1 399 Activities
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Orphan nuclear receptor LRH-1 736 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 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: 332.34 | Molecular Weight (Monoisotopic): 332.0579 | AlogP: 0.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.33 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.85 | CX Basic pKa: | CX LogP: -0.82 | CX LogD: -0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.48 | Np Likeness Score: -0.89 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):