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ID: ALA1472530
Max Phase: Preclinical
Molecular Formula: C20H23N3O2S
Molecular Weight: 369.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)c1
Standard InChI: InChI=1S/C20H23N3O2S/c1-25-16-9-7-8-15(14-16)19(24)22-20(26)21-17-10-3-4-11-18(17)23-12-5-2-6-13-23/h3-4,7-11,14H,2,5-6,12-13H2,1H3,(H2,21,22,24,26)
Standard InChI Key: YKOZBEJOEQUQNE-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 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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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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FTL Ferritin light chain (43324 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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ska 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: 369.49 | Molecular Weight (Monoisotopic): 369.1511 | AlogP: 3.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.11 | CX Basic pKa: 4.37 | CX LogP: 4.41 | CX LogD: 4.41 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.80 | Np Likeness Score: -1.91 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):