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ID: ALA3214310
Max Phase: Preclinical
Molecular Formula: C25H21N5O5
Molecular Weight: 471.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc(C)cc([N+](=O)[O-])c1O)c1ccccc1
Standard InChI: InChI=1S/C25H21N5O5/c1-16-12-19(24(31)22(13-16)30(33)34)14-26-29-23(27-21-11-7-6-10-20(21)25(29)32)15-35-28-17(2)18-8-4-3-5-9-18/h3-14,31H,15H2,1-2H3/b26-14+,28-17+
Standard InChI Key: QVZFZRUFDHPYPT-FGBVKBMJSA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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MAP kinase ERK2 25055 Activities
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Neuropeptide S receptor 15785 Activities
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SUMO-activating enzyme 861 Activities
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Cellular tumor antigen p53 48468 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Galanin receptor 3 273 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Serum albumin 1163 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: 471.47 | Molecular Weight (Monoisotopic): 471.1543 | AlogP: 4.14 | #Rotatable Bonds: 7 |
| Polar Surface Area: 132.21 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.53 | CX Basic pKa: 2.57 | CX LogP: 4.68 | CX LogD: 3.79 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.24 | Np Likeness Score: -1.36 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):