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ID: ALA1364221
Max Phase: Preclinical
Molecular Formula: C13H7ClN4O5
Molecular Weight: 334.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])cc1
Standard InChI: InChI=1S/C13H7ClN4O5/c14-8-5-9(12(18(21)22)11-10(8)16-23-17-11)15-7-3-1-6(2-4-7)13(19)20/h1-5,15H,(H,19,20)
Standard InChI Key: DENOBPZNKHUPRW-UHFFFAOYSA-N
Associated Targets(Human)
Huntingtin 19182 Activities
Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Vitamin D receptor 26531 Activities
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DNA polymerase iota 116820 Activities
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Flap endonuclease 1 12055 Activities
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Polyadenylate-binding protein 1 2615 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Bifunctional protein glmU 125 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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6-phospho-1-fructokinase 7870 Activities
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Large T antigen 1457 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Dengue virus type 2 NS3 protein 2214 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: 334.68 | Molecular Weight (Monoisotopic): 334.0105 | AlogP: 3.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 131.39 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.64 | CX Basic pKa: | CX LogP: 4.26 | CX LogD: 1.57 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: -1.53 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):