ID: ALA4212588
Chembl Id: CHEMBL4212588
PubChem CID: 145966731
Max Phase: Preclinical
Molecular Formula: C16H16N2S2
Molecular Weight: 300.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(SCCSc2nc3ccccc3[nH]2)cc1
Standard InChI: InChI=1S/C16H16N2S2/c1-12-6-8-13(9-7-12)19-10-11-20-16-17-14-4-2-3-5-15(14)18-16/h2-9H,10-11H2,1H3,(H,17,18)
Standard InChI Key: YMVLEUHYQBGAAQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 300.45 | Molecular Weight (Monoisotopic): 300.0755 | AlogP: 4.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 28.68 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.47 | CX Basic pKa: 4.25 | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.54 | Np Likeness Score: -1.80 |
| 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] |
Source(1):
