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ID: ALA1425173
Max Phase: Preclinical
Molecular Formula: C28H19N3O4
Molecular Weight: 461.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(NC(=O)CCN2C(=O)c3ccccc3C2=O)oc(-c2ccccc2)c1-c1ccccc1
Standard InChI: InChI=1S/C28H19N3O4/c29-17-22-24(18-9-3-1-4-10-18)25(19-11-5-2-6-12-19)35-26(22)30-23(32)15-16-31-27(33)20-13-7-8-14-21(20)28(31)34/h1-14H,15-16H2,(H,30,32)
Standard InChI Key: GLRYGWAOQPOYTH-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase BAP1 48 Activities
Thyroid stimulating hormone receptor 29986 Activities
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Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 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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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 1A2 26471 Activities
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Sphingomyelin phosphodiesterase 13561 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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Associated Targets(non-human)
Cruzipain 33337 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: 461.48 | Molecular Weight (Monoisotopic): 461.1376 | AlogP: 5.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.41 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.35 | CX Basic pKa: | CX LogP: 4.37 | CX LogD: 4.36 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.40 | Np Likeness Score: -0.93 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):