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ID: ALA1464805
Max Phase: Preclinical
Molecular Formula: C19H14ClN5O2
Molecular Weight: 379.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cl)cc1C(=O)Nc1cccc(-c2ccc3nncn3n2)c1
Standard InChI: InChI=1S/C19H14ClN5O2/c1-27-17-7-5-13(20)10-15(17)19(26)22-14-4-2-3-12(9-14)16-6-8-18-23-21-11-25(18)24-16/h2-11H,1H3,(H,22,26)
Standard InChI Key: UGICRKWJFNHPOX-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
ATP-dependent DNA helicase Q1 5575 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 239 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Survival motor neuron protein 34246 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Photoreceptor-specific nuclear receptor 502 Activities
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Serine/threonine-protein phosphatase 127 Activities
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Serine/threonine protein phosphatase PP1-alpha catalytic subunit 133 Activities
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DNA polymerase beta 23632 Activities
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Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP 1215 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Enteropeptidase 772 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Protein-tyrosine phosphatase LC-PTP 886 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 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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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Transcriptional regulator ERG 5589 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Prion protein 409 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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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Guanyl-specific ribonuclease T1 24 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
| 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: 379.81 | Molecular Weight (Monoisotopic): 379.0836 | AlogP: 3.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.23 | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: -2.46 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):