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ID: ALA1393990
Max Phase: Preclinical
Molecular Formula: C17H23BrClNO5
Molecular Weight: 346.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCCN(CCCOc2ccc(Br)cc2Cl)C1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C15H21BrClNO.C2H2O4/c1-12-4-2-7-18(11-12)8-3-9-19-15-6-5-13(16)10-14(15)17;3-1(4)2(5)6/h5-6,10,12H,2-4,7-9,11H2,1H3;(H,3,4)(H,5,6)
Standard InChI Key: LPPQZAATPCQUND-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 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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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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A549 127892 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Vero 26788 Activities
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BHK-21 725 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: 346.70 | Molecular Weight (Monoisotopic): 345.0495 | AlogP: 4.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 12.47 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.45 | CX LogP: 4.48 | CX LogD: 2.44 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.72 | Np Likeness Score: -1.48 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):