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ID: ALA3212930
Max Phase: Preclinical
Molecular Formula: C27H22N4O2S
Molecular Weight: 466.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1cccc2ccccc12)c1cccs1
Standard InChI: InChI=1S/C27H22N4O2S/c32-26(31-29-17-19-9-5-8-18-7-1-2-10-21(18)19)24(30-27(33)25-13-6-14-34-25)15-20-16-28-23-12-4-3-11-22(20)23/h1-14,16-17,24,28H,15H2,(H,30,33)(H,31,32)/b29-17+
Standard InChI Key: IZPIXNBGKAOSQJ-STBIYBPSSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Alpha-synuclein 10960 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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Cruzipain 33337 Activities
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Nonstructural protein 1 33327 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
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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: 466.57 | Molecular Weight (Monoisotopic): 466.1463 | AlogP: 4.87 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.66 | CX Basic pKa: 1.85 | CX LogP: 5.08 | CX LogD: 5.08 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.24 | Np Likeness Score: -1.31 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):