ID: ALA4207095
Chembl Id: CHEMBL4207095
PubChem CID: 145976927
Max Phase: Preclinical
Molecular Formula: C16H15ClN2S2
Molecular Weight: 334.90
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1ccc(SCCCSc2nc3ccccc3[nH]2)cc1
Standard InChI: InChI=1S/C16H15ClN2S2/c17-12-6-8-13(9-7-12)20-10-3-11-21-16-18-14-4-1-2-5-15(14)19-16/h1-2,4-9H,3,10-11H2,(H,18,19)
Standard InChI Key: PXJGKJKWKULVGQ-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: 334.90 | Molecular Weight (Monoisotopic): 334.0365 | AlogP: 5.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 28.68 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.48 | CX Basic pKa: 4.26 | CX LogP: 5.46 | CX LogD: 5.46 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.48 | Np Likeness Score: -1.89 |
| 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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