ID: ALA1213374
Chembl Id: CHEMBL1213374
PubChem CID: 49863472
Max Phase: Preclinical
Molecular Formula: C8H13ClN4O3
Molecular Weight: 212.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NCCCO/N=C/c1cc(=O)[nH]c(=O)[nH]1
Standard InChI: InChI=1S/C8H12N4O3.ClH/c9-2-1-3-15-10-5-6-4-7(13)12-8(14)11-6;/h4-5H,1-3,9H2,(H2,11,12,13,14);1H/b10-5+;
Standard InChI Key: HDQYZXWKMIDVKZ-OAZHBLANSA-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: Small molecule | 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: 212.21 | Molecular Weight (Monoisotopic): 212.0909 | AlogP: -1.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.33 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.72 | CX Basic pKa: 10.15 | CX LogP: -3.22 | CX LogD: -4.23 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.32 | Np Likeness Score: -0.23 |
| 1. Chung S, Parker JB, Bianchet M, Amzel LM, Stivers JT.. (2009) Impact of linker strain and flexibility in the design of a fragment-based inhibitor., 5 (6): [PMID:19396178] [10.1038/nchembio.163] |
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