Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3594028
Max Phase: Preclinical
Molecular Formula: C15H19ClN4OS
Molecular Weight: 338.86
Molecule Type: Small molecule
Associated Items:
ID: ALA3594028
Max Phase: Preclinical
Molecular Formula: C15H19ClN4OS
Molecular Weight: 338.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCCNC(=O)c1csc(Nc2ccc(Cl)cc2)n1
Standard InChI: InChI=1S/C15H19ClN4OS/c1-20(2)9-3-8-17-14(21)13-10-22-15(19-13)18-12-6-4-11(16)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,17,21)(H,18,19)
Standard InChI Key: SBAIMWOKOKGMKK-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 338.86 | Molecular Weight (Monoisotopic): 338.0968 | AlogP: 3.22 | #Rotatable Bonds: 7 |
Polar Surface Area: 57.26 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 12.70 | CX Basic pKa: 9.30 | CX LogP: 2.90 | CX LogD: 1.01 |
Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -2.17 |
1. Cheng X, Yoshida H, Raoofi D, Saleh S, Alborzinia H, Wenke F, Göhring A, Reuter S, Mah N, Fuchs H, Andrade-Navarro MA, Adjaye J, Gul S, Utikal J, Mrowka R, Wölfl S.. (2015) Ethyl 2-((4-Chlorophenyl)amino)thiazole-4-carboxylate and Derivatives Are Potent Inducers of Oct3/4., 58 (15): [PMID:26143659] [10.1021/acs.jmedchem.5b00226] |
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