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ID: ALA1518262
Max Phase: Preclinical
Molecular Formula: C11H15NO3
Molecular Weight: 209.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)Nc1cc(OC)cc(OC)c1
Standard InChI: InChI=1S/C11H15NO3/c1-4-11(13)12-8-5-9(14-2)7-10(6-8)15-3/h5-7H,4H2,1-3H3,(H,12,13)
Standard InChI Key: GYYNBZQAAHYZFW-UHFFFAOYSA-N
Associated Targets(Human)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
POLB Tchem DNA polymerase beta (23632 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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pyrC Dihydroorotase (41 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: 209.24 | Molecular Weight (Monoisotopic): 209.1052 | AlogP: 2.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.45 | CX Basic pKa: | CX LogP: 1.60 | CX LogD: 1.60 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.83 | Np Likeness Score: -1.27 |
References
| 1. PubChem BioAssay data set, |
| 2. Rice AJ, Lei H, Santarsiero BD, Lee H, Johnson ME.. (2016) Ca-asp bound X-ray structure and inhibition of Bacillus anthracis dihydroorotase (DHOase)., 24 (19): [PMID:27499369] [10.1016/j.bmc.2016.07.055] |
Source
Source(2):