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ID: ALA1486739
Max Phase: Preclinical
Molecular Formula: C24H23N3O2
Molecular Weight: 385.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(Nc2cc(C)ccn2)c2ccc3ccc(C)nc3c2O)cc1
Standard InChI: InChI=1S/C24H23N3O2/c1-15-12-13-25-21(14-15)27-22(17-6-9-19(29-3)10-7-17)20-11-8-18-5-4-16(2)26-23(18)24(20)28/h4-14,22,28H,1-3H3,(H,25,27)
Standard InChI Key: BFPBMCYGOUABQS-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 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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POLI Tchem DNA polymerase iota (116820 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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HEK293 (82097 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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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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ADAM17 Tchem ADAM17 (3550 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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TGR Thioredoxin glutathione reductase (28579 Activities)
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ska Streptokinase A (5805 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Plasmodium falciparum (966862 Activities)
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Schistosoma mansoni (6170 Activities)
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Schistosoma japonicum (780 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 |
|---|
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: 385.47 | Molecular Weight (Monoisotopic): 385.1790 | AlogP: 5.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.57 | CX Basic pKa: 7.28 | CX LogP: 4.48 | CX LogD: 4.39 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -1.03 |
References
| 1. PubChem BioAssay data set, |
| 2. Dziwornu GA, Attram HD, Gachuhi S, Chibale K.. (2020) Chemotherapy for human schistosomiasis: how far have we come? What's new? Where do we go from here?, 11 (4.0): [PMID:33479649] [10.1039/D0MD00062K] |
Source
Source(2):