ID: ALA4776323
Chembl Id: CHEMBL4776323
PubChem CID: 162643346
Max Phase: Preclinical
Molecular Formula: C27H26N2O3S
Molecular Weight: 458.58
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)C(=O)Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1
Standard InChI: InChI=1S/C27H26N2O3S/c1-18(2)26(30)29-21-12-8-11-20(15-21)16-28-27(31)25-24(22-13-6-7-14-23(22)33-25)32-17-19-9-4-3-5-10-19/h3-15,18H,16-17H2,1-2H3,(H,28,31)(H,29,30)
Standard InChI Key: HLUNIVBCMULTSG-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 458.58 | Molecular Weight (Monoisotopic): 458.1664 | AlogP: 6.00 | #Rotatable Bonds: 8 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.71 | CX Basic pKa: ┄ | CX LogP: 5.83 | CX LogD: 5.83 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.34 | Np Likeness Score: -1.42 |
| 1. Wang Z,Liu Y,Zhang J,Ullah S,Kang N,Zhao Y,Zhou H. (2020) Benzothiophene-2-carboxamide derivatives as SENPs inhibitors with selectivity within SENPs family., 204 [PMID:32717481] [10.1016/j.ejmech.2020.112553] |
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