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ID: ALA1500138
Max Phase: Preclinical
Molecular Formula: C26H22N2O2S
Molecular Weight: 426.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(Cc2ccccc2)sc(NC(=O)/C=C/c2cccc3ccccc23)c1C(N)=O
Standard InChI: InChI=1S/C26H22N2O2S/c1-17-22(16-18-8-3-2-4-9-18)31-26(24(17)25(27)30)28-23(29)15-14-20-12-7-11-19-10-5-6-13-21(19)20/h2-15H,16H2,1H3,(H2,27,30)(H,28,29)/b15-14+
Standard InChI Key: RNESHKDTTSYYKX-CCEZHUSRSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
HTT Tchem Huntingtin (19182 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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Associated Targets(non-human)
Cruzipain (33337 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: 426.54 | Molecular Weight (Monoisotopic): 426.1402 | AlogP: 5.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.96 | CX Basic pKa: | CX LogP: 6.74 | CX LogD: 6.74 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -1.03 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):