ID: ALA4217015
Chembl Id: CHEMBL4217015
PubChem CID: 145971423
Max Phase: Preclinical
Molecular Formula: C17H16N2O3S
Molecular Weight: 328.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1ccccc1OCCSc1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C17H16N2O3S/c1-21-16(20)12-6-2-5-9-15(12)22-10-11-23-17-18-13-7-3-4-8-14(13)19-17/h2-9H,10-11H2,1H3,(H,18,19)
Standard InChI Key: IBFWQDLSNXVXIR-UHFFFAOYSA-N
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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: 328.39 | Molecular Weight (Monoisotopic): 328.0882 | AlogP: 3.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.21 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.46 | CX Basic pKa: 4.24 | CX LogP: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.43 | Np Likeness Score: -1.62 |
| 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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