ID: ALA4214420
Chembl Id: CHEMBL4214420
PubChem CID: 145974359
Max Phase: Preclinical
Molecular Formula: C18H20N2OS
Molecular Weight: 312.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1cccc(OCCSc2nc3ccccc3[nH]2)c1
Standard InChI: InChI=1S/C18H20N2OS/c1-13(2)14-6-5-7-15(12-14)21-10-11-22-18-19-16-8-3-4-9-17(16)20-18/h3-9,12-13H,10-11H2,1-2H3,(H,19,20)
Standard InChI Key: BOVXCECIWKIKTO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 312.44 | Molecular Weight (Monoisotopic): 312.1296 | AlogP: 4.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 37.91 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.46 | CX Basic pKa: 4.24 | CX LogP: 5.20 | CX LogD: 5.20 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: -1.74 |
| 1. Gräßle S, Susanto S, Sievers S, Tavsan E, Nieger M, Jung N, Bräse S.. (2017) Synthesis and Investigation of S-Substituted 2-Mercaptobenzoimidazoles as Inhibitors of Hedgehog Signaling., 8 (9): [PMID:28947939] [10.1021/acsmedchemlett.7b00100] |
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