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ID: ALA1432578
Max Phase: Preclinical
Molecular Formula: C18H10ClFN2O
Molecular Weight: 324.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(-c2ccc(Cl)cc2)nc1Oc1ccc(F)cc1
Standard InChI: InChI=1S/C18H10ClFN2O/c19-14-4-1-12(2-5-14)17-10-3-13(11-21)18(22-17)23-16-8-6-15(20)7-9-16/h1-10H
Standard InChI Key: LIXFRJCDSLOBKI-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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HEK293 82097 Activities
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Glucagon-like peptide 1 receptor 111429 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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Associated Targets(non-human)
Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Heat shock factor protein 1 5445 Activities
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Plasmodium falciparum 966862 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 324.74 | Molecular Weight (Monoisotopic): 324.0466 | AlogP: 5.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.91 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.49 | CX LogD: 5.49 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -1.81 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):