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ID: ALA1338876
Max Phase: Preclinical
Molecular Formula: C20H22N4O3S
Molecular Weight: 398.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCN(C(=O)CCc1ccccc1OC)c1nnc(-c2cccnc2)s1
Standard InChI: InChI=1S/C20H22N4O3S/c1-26-13-12-24(18(25)10-9-15-6-3-4-8-17(15)27-2)20-23-22-19(28-20)16-7-5-11-21-14-16/h3-8,11,14H,9-10,12-13H2,1-2H3
Standard InChI Key: COGPVWKOSUTOHB-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
POLB Tchem DNA polymerase beta (23632 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
Saccharomyces cerevisiae (19171 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: 398.49 | Molecular Weight (Monoisotopic): 398.1413 | AlogP: 3.22 | #Rotatable Bonds: 9 |
| Polar Surface Area: 77.44 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.86 | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -1.73 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):