ID: ALA1160427
Chembl Id: CHEMBL1160427
Cas Number: 24570-39-6
PubChem CID: 7408369
Max Phase: Preclinical
Molecular Formula: C16H28N4O6
Molecular Weight: 372.42
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)O
Standard InChI: InChI=1S/C16H28N4O6/c1-9(14(23)19-10(2)16(25)26)18-15(24)13(20-12(4)22)7-5-6-8-17-11(3)21/h9-10,13H,5-8H2,1-4H3,(H,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26)/t9-,10+,13-/m0/s1
Standard InChI Key: VIHGYLJIMMKSBR-CWSCBRNRSA-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: Protein | 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: 372.42 | Molecular Weight (Monoisotopic): 372.2009 | AlogP: -1.11 | #Rotatable Bonds: 11 |
| Polar Surface Area: 153.70 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.74 | CX Basic pKa: ┄ | CX LogP: -2.15 | CX LogD: -5.44 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.29 | Np Likeness Score: -0.11 |
| 1. Xu Y, Pratt R. (1994) -lactam-recognizing enzymes exhibit different structural specificity in acyclic amide and ester substrates: a starting point in -lactamase evolution?, 4 (19): [10.1016/0960-894X(94)85027-5] |
Source(1):
