ID: ALA4215527
Chembl Id: CHEMBL4215527
PubChem CID: 145974627
Max Phase: Preclinical
Molecular Formula: C18H20N2OS
Molecular Weight: 312.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc2nc(NCCOc3c(C)cccc3C)sc2c1
Standard InChI: InChI=1S/C18H20N2OS/c1-12-7-8-15-16(11-12)22-18(20-15)19-9-10-21-17-13(2)5-4-6-14(17)3/h4-8,11H,9-10H2,1-3H3,(H,19,20)
Standard InChI Key: MCRGKJAPXOGTJX-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: 4.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 34.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.54 | CX LogP: 5.45 | CX LogD: 5.45 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -1.98 |
| 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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