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ID: ALA1351704
Max Phase: Preclinical
Molecular Formula: C21H14N2O3
Molecular Weight: 342.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccnc1)c1cccc(-c2cc3ccccc3oc2=O)c1
Standard InChI: InChI=1S/C21H14N2O3/c24-20(23-17-8-4-10-22-13-17)16-7-3-6-14(11-16)18-12-15-5-1-2-9-19(15)26-21(18)25/h1-13H,(H,23,24)
Standard InChI Key: KNCCBDFDBNPWBA-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase beta 23632 Activities
Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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DNA polymerase iota 116820 Activities
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26S proteasome non-ATPase regulatory subunit 14 475 Activities
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Matrix metalloproteinase-2 6627 Activities
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Geminin 128009 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Thrombin 1630 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
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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: 342.35 | Molecular Weight (Monoisotopic): 342.1004 | AlogP: 4.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.37 | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: -1.19 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):