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ID: ALA1601448
Max Phase: Preclinical
Molecular Formula: C20H17Cl2NO5
Molecular Weight: 422.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(C1=C(O)C(=O)N(CC2CCCO2)C1c1ccc(Cl)cc1Cl)c1ccco1
Standard InChI: InChI=1S/C20H17Cl2NO5/c21-11-5-6-13(14(22)9-11)17-16(18(24)15-4-2-8-28-15)19(25)20(26)23(17)10-12-3-1-7-27-12/h2,4-6,8-9,12,17,25H,1,3,7,10H2
Standard InChI Key: AJHCXYJZHMTSGC-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 239 Activities
Photoreceptor-specific nuclear receptor 502 Activities
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Relaxin receptor 1 6345 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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DNA polymerase iota 116820 Activities
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HEK293 82097 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Muscleblind-like protein 1 34431 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: 422.26 | Molecular Weight (Monoisotopic): 421.0484 | AlogP: 4.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.81 | CX Basic pKa: | CX LogP: 2.94 | CX LogD: 2.92 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -1.16 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):