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ID: ALA1990545
Max Phase: Preclinical
Molecular Formula: C20H15N5O3
Molecular Weight: 373.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2nc(N/N=C\c3ccc([N+](=O)[O-])o3)nc(-c3ccccc3)c2c1
Standard InChI: InChI=1S/C20H15N5O3/c1-13-7-9-17-16(11-13)19(14-5-3-2-4-6-14)23-20(22-17)24-21-12-15-8-10-18(28-15)25(26)27/h2-12H,1H3,(H,22,23,24)/b21-12-
Standard InChI Key: HMJTZZLVDMCYCC-MTJSOVHGSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Microtubule-associated protein tau 95507 Activities
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DNA polymerase beta 23632 Activities
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Neuropeptide S receptor 15785 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Ataxin-2 54410 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Likely tRNA 2'-phosphotransferase 19 Activities
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Cruzipain 33337 Activities
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Inositol monophosphatase 1 16203 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Guanyl-specific ribonuclease T1 24 Activities
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Replicative DNA helicase 4206 Activities
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Plasmodium falciparum 966862 Activities
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Protein RecA 2211 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Giardia 1682 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 373.37 | Molecular Weight (Monoisotopic): 373.1175 | AlogP: 4.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 106.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.15 | CX Basic pKa: 2.04 | CX LogP: 5.57 | CX LogD: 5.56 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.31 | Np Likeness Score: -1.75 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):