ID: ALA4216482
Chembl Id: CHEMBL4216482
PubChem CID: 145974205
Max Phase: Preclinical
Molecular Formula: C21H18N2OS
Molecular Weight: 346.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(-c2ccc(OCCSc3nc4ccccc4[nH]3)cc2)cc1
Standard InChI: InChI=1S/C21H18N2OS/c1-2-6-16(7-3-1)17-10-12-18(13-11-17)24-14-15-25-21-22-19-8-4-5-9-20(19)23-21/h1-13H,14-15H2,(H,22,23)
Standard InChI Key: NWNSVQVRUFWPAU-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 346.45 | Molecular Weight (Monoisotopic): 346.1140 | AlogP: 5.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 37.91 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.46 | CX Basic pKa: 4.24 | CX LogP: 5.60 | CX LogD: 5.60 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.38 | Np Likeness Score: -1.46 |
| 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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