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ID: ALA1501053
Max Phase: Preclinical
Molecular Formula: C20H17N5O3
Molecular Weight: 375.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1-c1nc(C(N)=O)c2nc(O)n(-c3cccc(C)c3)c2n1
Standard InChI: InChI=1S/C20H17N5O3/c1-11-6-5-7-12(10-11)25-19-16(23-20(25)27)15(17(21)26)22-18(24-19)13-8-3-4-9-14(13)28-2/h3-10H,1-2H3,(H2,21,26)(H,23,27)
Standard InChI Key: XKRGVSPNSYIMLG-UHFFFAOYSA-N
Associated Targets(Human)
Breast cancer type 1 susceptibility protein 15908 Activities
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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MAP kinase ERK2 25055 Activities
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Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Neuropeptide S receptor 15785 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Beta-glucocerebrosidase 14647 Activities
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Nuclear factor erythroid 2-related factor 2 95332 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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Sphingomyelin phosphodiesterase 13561 Activities
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Glucagon-like peptide 1 receptor 111429 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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Plasmodium falciparum 966862 Activities
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Benomyl/methotrexate resistance protein 37 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: 375.39 | Molecular Weight (Monoisotopic): 375.1331 | AlogP: 2.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 116.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.97 | CX Basic pKa: | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -1.29 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):