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ID: ALA3194847
Max Phase: Preclinical
Molecular Formula: C17H22N4S
Molecular Weight: 314.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(/C=N/n2c(S)nnc2C2CCCCC2)cc1
Standard InChI: InChI=1S/C17H22N4S/c1-2-13-8-10-14(11-9-13)12-18-21-16(19-20-17(21)22)15-6-4-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,20,22)/b18-12+
Standard InChI Key: RRCXQACXKILERL-LDADJPATSA-N
Associated Targets(Human)
Beta-glucocerebrosidase 14647 Activities
Lysine-specific demethylase 4A 52245 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Vitamin D receptor 26531 Activities
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HepG2 196354 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Serine/threonine-protein kinase PLK1 28605 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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Nuclear receptor ROR-gamma 89407 Activities
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4'-phosphopantetheinyl transferase ffp 24982 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: 314.46 | Molecular Weight (Monoisotopic): 314.1565 | AlogP: 4.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 43.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.72 | CX Basic pKa: 0.95 | CX LogP: 4.34 | CX LogD: 4.17 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -1.62 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):