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ID: ALA1417517
Max Phase: Preclinical
Molecular Formula: C26H14N2O6
Molecular Weight: 450.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccc(O)cc1)C(=O)N(c1ccc(O)cc1)C3=O
Standard InChI: InChI=1S/C26H14N2O6/c29-15-5-1-13(2-6-15)27-23(31)17-9-11-19-22-20(12-10-18(21(17)22)24(27)32)26(34)28(25(19)33)14-3-7-16(30)8-4-14/h1-12,29-30H
Standard InChI Key: PVIYUMMXACSJDP-UHFFFAOYSA-N
Associated Targets(Human)
POLB Tchem DNA polymerase beta (23632 Activities)
APAF1 Tchem Apoptotic protease-activating factor 1 (1188 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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GMNN Tbio Geminin (128009 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 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: 450.41 | Molecular Weight (Monoisotopic): 450.0852 | AlogP: 3.85 | #Rotatable Bonds: 2 |
| Polar Surface Area: 115.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.68 | CX Basic pKa: | CX LogP: 3.56 | CX LogD: 3.54 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -0.21 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):