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ID: ALA1505218
Max Phase: Preclinical
Molecular Formula: C14H18N4O3S
Molecular Weight: 322.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(NC(=O)CN(C)S(=O)(=O)c1c[nH]cn1)c1ccccc1
Standard InChI: InChI=1S/C14H18N4O3S/c1-11(12-6-4-3-5-7-12)17-13(19)9-18(2)22(20,21)14-8-15-10-16-14/h3-8,10-11H,9H2,1-2H3,(H,15,16)(H,17,19)
Standard InChI Key: HMPWJXORWBWMFA-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Geminin 128009 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Zinc aminopeptidase 902 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: 322.39 | Molecular Weight (Monoisotopic): 322.1100 | AlogP: 0.91 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.55 | CX Basic pKa: 2.92 | CX LogP: 0.54 | CX LogD: 0.54 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.83 | Np Likeness Score: -1.64 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):