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ID: ALA1340117
Max Phase: Preclinical
Molecular Formula: C22H26N4O4
Molecular Weight: 410.47
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/CC)C3)c1
Standard InChI: InChI=1S/C22H26N4O4/c1-4-5-9-19(27)26-13-22(12-18(26)20(23)28)11-17(25-30-22)15-7-6-8-16(10-15)24-21(29)14(2)3/h5-10,18H,2,4,11-13H2,1,3H3,(H2,23,28)(H,24,29)/b9-5+/t18-,22?/m0/s1
Standard InChI Key: VESRJKLHANLKDM-CMVJWDLVSA-N
Associated Targets(Human)
POLB Tchem DNA polymerase beta (23632 Activities)
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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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 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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POLI Tchem DNA polymerase iota (116820 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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CTDSP1 Tchem Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (1031 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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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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Plasmodium falciparum (966862 Activities)
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Phosphoglycerate kinase, glycosomal (2184 Activities)
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PGKC Phosphoglycerate kinase (480 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
| 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: 410.47 | Molecular Weight (Monoisotopic): 410.1954 | AlogP: 2.12 | #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: 3.06 | CX LogP: 1.83 | CX LogD: 1.83 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: -0.31 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):