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ID: ALA1497159
Max Phase: Preclinical
Molecular Formula: C33H26N4O4
Molecular Weight: 542.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(NC(=O)COC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)c(=O)n(-c2ccccc2)n1C
Standard InChI: InChI=1S/C33H26N4O4/c1-21-31(32(39)37(36(21)2)23-13-4-3-5-14-23)35-30(38)20-41-33(40)27-19-29(34-28-18-9-8-16-26(27)28)25-17-10-12-22-11-6-7-15-24(22)25/h3-19H,20H2,1-2H3,(H,35,38)
Standard InChI Key: IXXOQDVJHVALDF-UHFFFAOYSA-N
Associated Targets(Human)
THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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GMNN Tbio Geminin (128009 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
Cruzipain (33337 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Luciferin 4-monooxygenase (66902 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: 542.60 | Molecular Weight (Monoisotopic): 542.1954 | AlogP: 5.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.22 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.19 | CX Basic pKa: 2.03 | CX LogP: 5.01 | CX LogD: 5.01 |
| Aromatic Rings: 6 | Heavy Atoms: 41 | QED Weighted: 0.27 | Np Likeness Score: -1.37 |
References
| 1. PubChem BioAssay data set, |
| 2. Dechering K; Duffey M. (2022) Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out, [10.6019/CHEMBL4888484] |
Source
Source(2):