ID: ALA4569600
Chembl Id: CHEMBL4569600
PubChem CID: 15993919
Max Phase: Preclinical
Molecular Formula: C10H13ClN4O3
Molecular Weight: 272.69
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=[N+]([O-])c1c(Cl)ncnc1N1CCCCC1CO
Standard InChI: InChI=1S/C10H13ClN4O3/c11-9-8(15(17)18)10(13-6-12-9)14-4-2-1-3-7(14)5-16/h6-7,16H,1-5H2
Standard InChI Key: IYGXLQZHNKWSID-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 272.69 | Molecular Weight (Monoisotopic): 272.0676 | AlogP: 1.39 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.10 | CX LogP: 1.74 | CX LogD: 1.74 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.51 | Np Likeness Score: -0.97 |
| 1. (2014) Inhibitors of crl4 ubiquitin ligase and uses thereof, |
Source(1):
