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ID: ALA1417382
Max Phase: Preclinical
Molecular Formula: C22H20N6O4S
Molecular Weight: 464.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1NC(=O)CSc1nnc(Cc2cc(O)nc(O)n2)n1-c1ccccc1
Standard InChI: InChI=1S/C22H20N6O4S/c1-32-17-10-6-5-9-16(17)24-20(30)13-33-22-27-26-18(28(22)15-7-3-2-4-8-15)11-14-12-19(29)25-21(31)23-14/h2-10,12H,11,13H2,1H3,(H,24,30)(H2,23,25,29,31)
Standard InChI Key: MREXBEJASNJGDI-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
Ataxin-2 54410 Activities
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Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
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Human immunodeficiency virus type 1 Tat protein 1183 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: 464.51 | Molecular Weight (Monoisotopic): 464.1267 | AlogP: 2.80 | #Rotatable Bonds: 8 |
| Polar Surface Area: 135.28 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.78 | CX Basic pKa: 1.26 | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.34 | Np Likeness Score: -2.18 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):