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ID: ALA1486095
Max Phase: Preclinical
Molecular Formula: C21H24N4OS2
Molecular Weight: 412.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
Standard InChI: InChI=1S/C21H24N4OS2/c1-21(2,3)19-22-14-9-5-4-8-13(14)18(25-19)27-12-17(26)24-20-23-15-10-6-7-11-16(15)28-20/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,23,24,26)
Standard InChI Key: OLWIOBBJLBPIJD-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
SMN1 Tchem Survival motor neuron protein (34246 Activities)
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PTBP1 Tbio Polypyrimidine tract-binding protein 1 (306 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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HEK293 (82097 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 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: 412.58 | Molecular Weight (Monoisotopic): 412.1392 | AlogP: 4.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.94 | CX Basic pKa: 2.57 | CX LogP: 6.42 | CX LogD: 6.31 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: -2.31 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):