ID: ALA1160423
Chembl Id: CHEMBL1160423
PubChem CID: 44313445
Max Phase: Preclinical
Molecular Formula: C16H27N3O7
Molecular Weight: 373.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)O[C@H](C)C(=O)O
Standard InChI: InChI=1S/C16H27N3O7/c1-9(16(25)26-10(2)15(23)24)18-14(22)13(19-12(4)21)7-5-6-8-17-11(3)20/h9-10,13H,5-8H2,1-4H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)/t9-,10+,13-/m0/s1
Standard InChI Key: LOEWINUIHJAOMZ-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: 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: 373.41 | Molecular Weight (Monoisotopic): 373.1849 | AlogP: -0.68 | #Rotatable Bonds: 11 |
| Polar Surface Area: 150.90 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.60 | CX Basic pKa: ┄ | CX LogP: -1.42 | CX LogD: -4.76 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.28 | 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] |
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