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ID: ALA1340470
Max Phase: Preclinical
Molecular Formula: C21H24N2O5S
Molecular Weight: 416.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCC(C)n1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1C
Standard InChI: InChI=1S/C21H24N2O5S/c1-12-7-16(14(3)23(12)13(2)9-27-4)18(24)10-28-21(26)15-5-6-19-17(8-15)22-20(25)11-29-19/h5-8,13H,9-11H2,1-4H3,(H,22,25)
Standard InChI Key: SUFFQJSFEGGTBK-UHFFFAOYSA-N
Associated Targets(Human)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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PKM Tchem Pyruvate kinase isozymes M1/M2 (14841 Activities)
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POLB Tchem DNA polymerase beta (23632 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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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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PABPC1 Tbio Polyadenylate-binding protein 1 (2615 Activities)
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GMNN Tbio Geminin (128009 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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Associated Targets(non-human)
FTL Ferritin light chain (43324 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 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: 416.50 | Molecular Weight (Monoisotopic): 416.1406 | AlogP: 3.40 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.45 | CX Basic pKa: | CX LogP: 2.54 | CX LogD: 2.54 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -1.59 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):