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ID: ALA2357911
Max Phase: Preclinical
Molecular Formula: C17H14N4O3
Molecular Weight: 322.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C17H14N4O3/c1-11-15(14-7-2-3-8-16(14)19-11)10-18-20-17(22)12-5-4-6-13(9-12)21(23)24/h2-10,19H,1H3,(H,20,22)/b18-10+
Standard InChI Key: YTBWVAYTXPMMBM-VCHYOVAHSA-N
Associated Targets(Human)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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BLM Tchem Bloom syndrome protein (4248 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 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: 322.32 | Molecular Weight (Monoisotopic): 322.1066 | AlogP: 3.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.45 | CX Basic pKa: 1.07 | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: -1.84 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):