ID: ALA4592960
Chembl Id: CHEMBL4592960
PubChem CID: 683836
Max Phase: Preclinical
Molecular Formula: C17H16N2OS
Molecular Weight: 296.40
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(-c2c3c([nH]c(=S)c2C#N)CCCC3)cc1
Standard InChI: InChI=1S/C17H16N2OS/c1-20-12-8-6-11(7-9-12)16-13-4-2-3-5-15(13)19-17(21)14(16)10-18/h6-9H,2-5H2,1H3,(H,19,21)
Standard InChI Key: GEAYTMBRNRHJQO-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: 296.40 | Molecular Weight (Monoisotopic): 296.0983 | AlogP: 4.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.81 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.14 | CX Basic pKa: | CX LogP: 3.03 | CX LogD: 3.02 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.85 | Np Likeness Score: -0.94 |
| 1. (2014) Inhibitors of crl4 ubiquitin ligase and uses thereof, |
Source(1):
