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ID: ALA1500449
Max Phase: Preclinical
Molecular Formula: C23H21N3OS
Molecular Weight: 387.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C1CC(c2ccccc2)=NN1C(S)=Nc1ccccc1
Standard InChI: InChI=1S/C23H21N3OS/c1-27-22-15-9-8-14-19(22)21-16-20(17-10-4-2-5-11-17)25-26(21)23(28)24-18-12-6-3-7-13-18/h2-15,21H,16H2,1H3,(H,24,28)
Standard InChI Key: RMKYDEAMIWNUKG-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
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DNA polymerase iota 116820 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 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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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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T-complex protein 1 subunit beta 5007 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: 387.51 | Molecular Weight (Monoisotopic): 387.1405 | AlogP: 5.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.68 | CX Basic pKa: 5.40 | CX LogP: 6.10 | CX LogD: 5.52 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.37 | Np Likeness Score: -0.93 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):