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ID: ALA1353918
Max Phase: Preclinical
Molecular Formula: C23H31N3S
Molecular Weight: 381.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(NC(S)=NCC2CCN(C(C)c3ccccc3)C2)c(C)c1
Standard InChI: InChI=1S/C23H31N3S/c1-16-12-17(2)22(18(3)13-16)25-23(27)24-14-20-10-11-26(15-20)19(4)21-8-6-5-7-9-21/h5-9,12-13,19-20H,10-11,14-15H2,1-4H3,(H2,24,25,27)
Standard InChI Key: AQNQKVLAOFOLOO-UHFFFAOYSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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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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Glucose-6-phosphate 1-dehydrogenase 778 Activities
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DNA polymerase iota 116820 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Protein-tyrosine phosphatase 2C 2297 Activities
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Dual specificity protein phosphatase 3 1161 Activities
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Tyrosine-protein phosphatase non-receptor type 5 536 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP 1215 Activities
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Nuclear receptor ROR-gamma 8495 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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6-phospho-1-fructokinase 7870 Activities
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Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 1761 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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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: 381.59 | Molecular Weight (Monoisotopic): 381.2239 | AlogP: 5.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 27.63 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.45 | CX Basic pKa: 9.43 | CX LogP: 5.67 | CX LogD: 5.43 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.41 | Np Likeness Score: -1.13 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):