ID: ALA4586626
Chembl Id: CHEMBL4586626
PubChem CID: 759510
Max Phase: Preclinical
Molecular Formula: C15H20N4OS
Molecular Weight: 304.42
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1(C)Cc2c(c(N3CCNCC3)[nH]c(=S)c2C#N)CO1
Standard InChI: InChI=1S/C15H20N4OS/c1-15(2)7-10-11(8-16)14(21)18-13(12(10)9-20-15)19-5-3-17-4-6-19/h17H,3-7,9H2,1-2H3,(H,18,21)
Standard InChI Key: JBYVXYRYVCLESX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 304.42 | Molecular Weight (Monoisotopic): 304.1358 | AlogP: 1.88 | #Rotatable Bonds: 1 |
| Polar Surface Area: 64.08 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.32 | CX Basic pKa: 8.55 | CX LogP: -0.02 | CX LogD: -1.06 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -0.79 |
| 1. (2014) Inhibitors of crl4 ubiquitin ligase and uses thereof, |
Source(1):
