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ID: ALA1353452
Max Phase: Preclinical
Molecular Formula: C17H16N4OS
Molecular Weight: 324.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)NC1CC1
Standard InChI: InChI=1S/C17H16N4OS/c22-15(19-11-7-8-11)10-23-17-12(4-3-9-18-17)16-20-13-5-1-2-6-14(13)21-16/h1-6,9,11H,7-8,10H2,(H,19,22)(H,20,21)
Standard InChI Key: OMRPWRORQRCNGM-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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USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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GMNN Tbio Geminin (128009 Activities)
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Associated Targets(non-human)
Luciferin 4-monooxygenase (66902 Activities)
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clpP ATP-dependent Clp protease proteolytic subunit (20705 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: 324.41 | Molecular Weight (Monoisotopic): 324.1045 | AlogP: 3.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.06 | CX Basic pKa: 4.79 | CX LogP: 2.34 | CX LogD: 2.34 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.71 | Np Likeness Score: -1.79 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):