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ID: ALA1341841
Max Phase: Preclinical
Molecular Formula: C25H23N5O2S
Molecular Weight: 457.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NC(C)c1ccccc1
Standard InChI: InChI=1S/C25H23N5O2S/c1-16-13-14-20(15-23(16)33(31,32)29-17(2)19-9-5-4-6-10-19)24-21-11-7-8-12-22(21)25-27-26-18(3)30(25)28-24/h4-15,17,29H,1-3H3
Standard InChI Key: MVSPLLWBUITGNJ-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
NPY1R Tchem Neuropeptide Y receptor type 1 (5019 Activities)
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NPY2R Tchem Neuropeptide Y receptor type 2 (3731 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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APAF1 Tchem Apoptotic protease-activating factor 1 (1188 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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ERG Tbio Transcriptional regulator ERG (5589 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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CREBBP Tchem CREB-binding protein (1602 Activities)
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TAF1L Tchem Transcription initiation factor TFIID subunit 1-like (141 Activities)
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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
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BRD9 Tchem Bromodomain-containing protein 9 (684 Activities)
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CECR2 Tchem Cat eye syndrome critical region protein 2 (340 Activities)
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BAZ2A Tchem Bromodomain adjacent to zinc finger domain protein 2A (266 Activities)
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ATAD2 Tchem ATPase family AAA domain-containing protein 2 (598 Activities)
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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
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KAT2B Tchem Histone acetyltransferase PCAF (884 Activities)
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SMARCA4 Tchem Transcription activator BRG1 (263 Activities)
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BRPF3 Tchem Bromodomain and PHD finger-containing protein 3 (154 Activities)
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PBRM1 Tchem Protein polybromo-1 (712 Activities)
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SP140 Tbio Nuclear body protein SP140 (54 Activities)
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PHIP Tbio PH-interacting protein (91 Activities)
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EYA2 Tbio Eyes absent homolog 2 (5884 Activities)
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Associated Targets(non-human)
Luciferin 4-monooxygenase (66902 Activities)
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Plasmodium falciparum (966862 Activities)
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H9c2 (3506 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 |
|---|
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: 457.56 | Molecular Weight (Monoisotopic): 457.1572 | AlogP: 4.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.17 | CX Basic pKa: 1.47 | CX LogP: 4.32 | CX LogD: 4.32 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: -1.77 |
References
| 1. PubChem BioAssay data set, |
| 2. Fedorov O, Lingard H, Wells C, Monteiro OP, Picaud S, Keates T, Yapp C, Philpott M, Martin SJ, Felletar I, Marsden BD, Filippakopoulos P, Müller S, Knapp S, Brennan PE.. (2014) [1,2,4]triazolo[4,3-a]phthalazines: inhibitors of diverse bromodomains., 57 (2): [PMID:24313754] [10.1021/jm401568s] |
Source
Source(2):