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ID: ALA1995275
Max Phase: Preclinical
Molecular Formula: C13H11N3O2
Molecular Weight: 241.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/C=C\c1ccco1)c1cccnc1
Standard InChI: InChI=1S/C13H11N3O2/c17-13(11-4-1-7-14-10-11)16-15-8-2-5-12-6-3-9-18-12/h1-10H,(H,16,17)/b5-2-,15-8+
Standard InChI Key: CTXDMWBPCBADRF-LJSZJNSQSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
HTT Tchem Huntingtin (19182 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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tat Human immunodeficiency virus type 1 Tat protein (1183 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
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Properties
| Molecular Weight: 241.25 | Molecular Weight (Monoisotopic): 241.0851 | AlogP: 2.10 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.67 | CX Basic pKa: 3.51 | CX LogP: 1.10 | CX LogD: 1.10 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: -1.80 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):