ID: ALA4460390
Chembl Id: CHEMBL4460390
PubChem CID: 73295989
Max Phase: Preclinical
Molecular Formula: C18H17ClN4OS
Molecular Weight: 372.88
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N#Cc1c(S)nc(N)c(C(=O)N2CCCCC2)c1-c1ccc(Cl)cc1
Standard InChI: InChI=1S/C18H17ClN4OS/c19-12-6-4-11(5-7-12)14-13(10-20)17(25)22-16(21)15(14)18(24)23-8-2-1-3-9-23/h4-7H,1-3,8-9H2,(H3,21,22,25)
Standard InChI Key: FGUOLQQJGDWFJU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 372.88 | Molecular Weight (Monoisotopic): 372.0812 | AlogP: 3.77 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.32 | CX Basic pKa: ┄ | CX LogP: 4.11 | CX LogD: 3.79 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: -1.37 |
| 1. (2014) Inhibitors of crl4 ubiquitin ligase and uses thereof, |
Source(1):
