ID: ALA4111243
Chembl Id: CHEMBL4111243
PubChem CID: 124201697
Max Phase: Preclinical
Molecular Formula: C10H11N4NaO5S
Molecular Weight: 300.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(Cn2ccnn2)[C@@H](C(=O)[O-])N2C(=O)CC2S1(=O)=O.[Na+]
Standard InChI: InChI=1S/C10H12N4O5S.Na/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19;/h2-3,7-8H,4-5H2,1H3,(H,16,17);/q;+1/p-1/t7?,8-,10?;/m1./s1
Standard InChI Key: RFMIKMMOLPNEDG-KSDDPMCLSA-M
| 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: 300.30 | Molecular Weight (Monoisotopic): 300.0528 | AlogP: -1.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 122.46 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.86 | CX Basic pKa: 0.75 | CX LogP: -1.40 | CX LogD: -4.89 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.67 | Np Likeness Score: -0.31 |
| 1. (2014) Optically active diazabicyclooctane derivatives and process for preparing the same, |
Source(1):
