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ID: ALA1421995
Max Phase: Preclinical
Molecular Formula: C18H13N3O4S
Molecular Weight: 367.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(O)ccc(-c2[nH]nc(C(=O)O)c2-c2nc3ccccc3s2)c1O
Standard InChI: InChI=1S/C18H13N3O4S/c1-8-11(22)7-6-9(16(8)23)14-13(15(18(24)25)21-20-14)17-19-10-4-2-3-5-12(10)26-17/h2-7,22-23H,1H3,(H,20,21)(H,24,25)
Standard InChI Key: XYJXIVSBKDRSQY-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
microRNA 21 (64692 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 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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POLI Tchem DNA polymerase iota (116820 Activities)
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Associated Targets(non-human)
rev Protein Rev (94 Activities)
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mex-5 Zinc finger protein mex-5 (1676 Activities)
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pos-1 Cytoplasmic zinc-finger protein (1690 Activities)
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gld-1 Female germline-specific tumor suppressor gld-1 (77 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
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Properties
| Molecular Weight: 367.39 | Molecular Weight (Monoisotopic): 367.0627 | AlogP: 3.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 119.33 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.09 | CX Basic pKa: 1.36 | CX LogP: 3.84 | CX LogD: 0.49 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.44 | Np Likeness Score: -0.83 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):