ID: ALA1213410
Chembl Id: CHEMBL1213410
PubChem CID: 49863483
Max Phase: Preclinical
Molecular Formula: C11H18Cl2N2O3
Molecular Weight: 224.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Cl.NOCCCNCc1cccc(C(=O)O)c1
Standard InChI: InChI=1S/C11H16N2O3.2ClH/c12-16-6-2-5-13-8-9-3-1-4-10(7-9)11(14)15;;/h1,3-4,7,13H,2,5-6,8,12H2,(H,14,15);2*1H
Standard InChI Key: FNLGKEUYCYIUPJ-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: 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: 224.26 | Molecular Weight (Monoisotopic): 224.1161 | AlogP: 0.75 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.58 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.67 | CX Basic pKa: 9.40 | CX LogP: -1.76 | CX LogD: -1.76 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.47 | Np Likeness Score: -0.49 |
| 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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