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ID: ALA1428009
Max Phase: Preclinical
Molecular Formula: C23H24ClN3O3
Molecular Weight: 425.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)c2oc3ccc(Cl)cc3c2NC(=O)CN2CCN(C)CC2)cc1
Standard InChI: InChI=1S/C23H24ClN3O3/c1-15-3-5-16(6-4-15)22(29)23-21(18-13-17(24)7-8-19(18)30-23)25-20(28)14-27-11-9-26(2)10-12-27/h3-8,13H,9-12,14H2,1-2H3,(H,25,28)
Standard InChI Key: XUVYXXBBGXJNKQ-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
H4 (3266 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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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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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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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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GMNN Tbio Geminin (128009 Activities)
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RAD54L Tbio DNA repair and recombination protein RAD54-like (409 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 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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RAD52 Tchem DNA repair protein RAD52 homolog (856 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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RAD51 Tchem DNA repair protein RAD51 homolog 1 (504 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Plasmodium falciparum (966862 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: 425.92 | Molecular Weight (Monoisotopic): 425.1506 | AlogP: 3.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.79 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.18 | CX Basic pKa: 6.50 | CX LogP: 4.26 | CX LogD: 4.20 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.63 | Np Likeness Score: -1.57 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. (2018) Inhibitors of RAD52 Recombination Protein and Methods Using Same, |
Source
Source(2):