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ID: ALA1706082
Max Phase: Preclinical
Molecular Formula: C19H29N5S
Molecular Weight: 359.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=NNC(=S)N1CCN(C2CCCCCC2)CC1)c1ccccn1
Standard InChI: InChI=1S/C19H29N5S/c1-16(18-10-6-7-11-20-18)21-22-19(25)24-14-12-23(13-15-24)17-8-4-2-3-5-9-17/h6-7,10-11,17H,2-5,8-9,12-15H2,1H3,(H,22,25)
Standard InChI Key: ZGAVNXQAROBPJG-UHFFFAOYSA-N
Associated Targets(Human)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
HK1 Tchem Hexokinase type I (266 Activities)
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HKDC1 Tbio Putative hexokinase HKDC1 (676 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HEK293 (82097 Activities)
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HSP90AA1 Tchem Heat shock protein HSP 90-alpha (4115 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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PAX8 Tchem Paired box protein Pax-8 (1910 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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HSP90 (947 Activities)
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Tb08.30K1.730 Putative uncharacterized protein (6616 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: 359.54 | Molecular Weight (Monoisotopic): 359.2144 | AlogP: 3.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.79 | CX Basic pKa: 8.38 | CX LogP: 3.22 | CX LogD: 2.20 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.39 | Np Likeness Score: -1.59 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):