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ID: ALA1408460
Max Phase: Preclinical
Molecular Formula: C25H33N3O8S
Molecular Weight: 445.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(C)NCCCN1CCOCC1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C23H31N3O4S.C2H2O4/c1-3-30-23(28)20-19(18-8-5-4-6-9-18)16-31-22(20)25-21(27)17(2)24-10-7-11-26-12-14-29-15-13-26;3-1(4)2(5)6/h4-6,8-9,16-17,24H,3,7,10-15H2,1-2H3,(H,25,27);(H,3,4)(H,5,6)
Standard InChI Key: KQFYHRRRDOSWKM-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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HEK293 (82097 Activities)
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RACGAP1 Tbio Rac GTPase-activating protein 1 (2057 Activities)
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GMNN Tbio Geminin (128009 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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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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Associated Targets(non-human)
ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 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
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Properties
| Molecular Weight: 445.59 | Molecular Weight (Monoisotopic): 445.2035 | AlogP: 3.23 | #Rotatable Bonds: 10 |
| Polar Surface Area: 79.90 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.29 | CX Basic pKa: 8.30 | CX LogP: 3.64 | CX LogD: 2.78 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -1.62 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):