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ID: ALA1301703
Max Phase: Preclinical
Molecular Formula: C20H19N3O3S
Molecular Weight: 381.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc(C(=O)C3CCCN(C(=O)c4csnn4)C3)ccc2c1
Standard InChI: InChI=1S/C20H19N3O3S/c1-26-17-7-6-13-9-15(5-4-14(13)10-17)19(24)16-3-2-8-23(11-16)20(25)18-12-27-22-21-18/h4-7,9-10,12,16H,2-3,8,11H2,1H3
Standard InChI Key: WTLMZFJFOLPUGP-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 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)
FTL Ferritin light chain (43324 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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
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Properties
| Molecular Weight: 381.46 | Molecular Weight (Monoisotopic): 381.1147 | AlogP: 3.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -1.61 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):