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ID: ALA1357535
Max Phase: Preclinical
Molecular Formula: C20H28N6OS
Molecular Weight: 400.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(CN2CCN(C(=O)CSc3nnnn3C3CC3)CC2)cc1
Standard InChI: InChI=1S/C20H28N6OS/c1-15(2)17-5-3-16(4-6-17)13-24-9-11-25(12-10-24)19(27)14-28-20-21-22-23-26(20)18-7-8-18/h3-6,15,18H,7-14H2,1-2H3
Standard InChI Key: DBQUNKYLWWHSNA-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor erythroid 2-related factor 2 95332 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Galanin receptor 3 273 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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COUP transcription factor 2 234 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Alpha trans-inducing protein (VP16) 945 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: 400.55 | Molecular Weight (Monoisotopic): 400.2045 | AlogP: 2.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.54 | CX LogP: 2.75 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -2.48 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):