ID: ALA4218823
Chembl Id: CHEMBL4218823
PubChem CID: 145970307
Max Phase: Preclinical
Molecular Formula: C18H20N2OS
Molecular Weight: 312.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(C)c1OCCCSc1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C18H20N2OS/c1-13-7-5-8-14(2)17(13)21-11-6-12-22-18-19-15-9-3-4-10-16(15)20-18/h3-5,7-10H,6,11-12H2,1-2H3,(H,19,20)
Standard InChI Key: QUNADMWUANGKSG-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: 312.44 | Molecular Weight (Monoisotopic): 312.1296 | AlogP: 4.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 37.91 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.48 | CX Basic pKa: 4.26 | CX LogP: 5.20 | CX LogD: 5.20 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: -1.54 |
| 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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