ID: ALA1213411
Chembl Id: CHEMBL1213411
PubChem CID: 49863484
Max Phase: Preclinical
Molecular Formula: C11H15ClN2O3
Molecular Weight: 222.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NCCCO/N=C/c1cccc(C(=O)O)c1
Standard InChI: InChI=1S/C11H14N2O3.ClH/c12-5-2-6-16-13-8-9-3-1-4-10(7-9)11(14)15;/h1,3-4,7-8H,2,5-6,12H2,(H,14,15);1H/b13-8+;
Standard InChI Key: PKDHXPONTZHPEW-FNXZNAJJSA-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: 222.24 | Molecular Weight (Monoisotopic): 222.1004 | AlogP: 1.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.91 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.04 | CX Basic pKa: 10.13 | CX LogP: -1.27 | CX LogD: -1.27 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.43 | Np Likeness Score: -0.31 |
| 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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