ID: ALA4581374
Chembl Id: CHEMBL4581374
PubChem CID: 155561243
Max Phase: Preclinical
Molecular Formula: C8H16ClNO6
Molecular Weight: 221.21
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cl.O=C(O)C[C@H]1NC[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C8H15NO6.ClH/c10-4-2-9-3(1-5(11)12)6(13)8(15)7(4)14;/h3-4,6-10,13-15H,1-2H2,(H,11,12);1H/t3-,4-,6+,7-,8-;/m1./s1
Standard InChI Key: GITXZTVXDPLQRC-XJMMPLDTSA-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: 221.21 | Molecular Weight (Monoisotopic): 221.0899 | AlogP: -3.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 130.25 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.23 | CX Basic pKa: 8.61 | CX LogP: -5.58 | CX LogD: -5.60 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.29 | Np Likeness Score: 1.66 |
| 1. Zha GF, Rakesh KP, Manukumar HM, Shantharam CS, Long S.. (2019) Pharmaceutical significance of azepane based motifs for drug discovery: A critical review., 162 [PMID:30469042] [10.1016/j.ejmech.2018.11.031] |
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