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ID: ALA1301673
Max Phase: Preclinical
Molecular Formula: C23H26N4O4
Molecular Weight: 422.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/C=C/C)C3)c1
Standard InChI: InChI=1S/C23H26N4O4/c1-4-5-6-10-20(28)27-14-23(13-19(27)21(24)29)12-18(26-31-23)16-8-7-9-17(11-16)25-22(30)15(2)3/h4-11,19H,2,12-14H2,1,3H3,(H2,24,29)(H,25,30)/b5-4+,10-6+/t19-,23?/m0/s1
Standard InChI Key: SBWWSKSGOLBHLX-AFMQZQPLSA-N
Associated Targets(Human)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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PKM Tchem Pyruvate kinase isozymes M1/M2 (14841 Activities)
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CACNA1B Tclin Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 (925 Activities)
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MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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APOBEC3A Tchem Probable DNA dC->dU-editing enzyme APOBEC-3A (890 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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APAF1 Tchem Apoptotic protease-activating factor 1 (1188 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 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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POLH Tchem DNA polymerase eta (21678 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)
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SUMO1 Tbio Small ubiquitin-related modifier 1 (633 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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GMNN Tbio Geminin (128009 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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pfk 6-phospho-1-fructokinase (7870 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Phosphoglycerate kinase, glycosomal (2184 Activities)
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PGKC Phosphoglycerate kinase (480 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: 422.49 | Molecular Weight (Monoisotopic): 422.1954 | AlogP: 2.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 114.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.97 | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -0.23 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):