ID: ALA1160422
Chembl Id: CHEMBL1160422
PubChem CID: 44313443
Max Phase: Preclinical
Molecular Formula: C15H25N3O6S
Molecular Weight: 375.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCC(=O)S[C@H](C)C(=O)O
Standard InChI: InChI=1S/C15H25N3O6S/c1-9(15(23)24)25-13(21)8-17-14(22)12(18-11(3)20)6-4-5-7-16-10(2)19/h9,12H,4-8H2,1-3H3,(H,16,19)(H,17,22)(H,18,20)(H,23,24)/t9-,12+/m1/s1
Standard InChI Key: DJPLHOXCHSMOMC-SKDRFNHKSA-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: 375.45 | Molecular Weight (Monoisotopic): 375.1464 | AlogP: -0.35 | #Rotatable Bonds: 11 |
| Polar Surface Area: 141.67 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.75 | CX Basic pKa: ┄ | CX LogP: -1.54 | CX LogD: -4.83 |
| Aromatic Rings: ┄ | Heavy Atoms: 25 | QED Weighted: 0.36 | Np Likeness Score: -0.27 |
| 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):
