ID: ALA284663
Chembl Id: CHEMBL284663
PubChem CID: 44459569
Max Phase: Preclinical
Molecular Formula: C21H31N2NaO5S
Molecular Weight: 424.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC1CCC2CCCCC2C1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
Standard InChI: InChI=1S/C21H32N2O5S.Na/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;/h11-16,19H,4-10H2,1-3H3,(H,22,24)(H,26,27);/q;+1/p-1/t11?,12?,13?,14?,15-,16+,19-;/m1./s1
Standard InChI Key: ZQRNRZMFBGZASA-BCNZNPHSSA-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: 424.56 | Molecular Weight (Monoisotopic): 424.2032 | AlogP: 2.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.94 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.36 | CX Basic pKa: ┄ | CX LogP: 2.13 | CX LogD: -1.28 |
| Aromatic Rings: ┄ | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: 1.01 |
| 1. Blanpain PC, Nagy JB, Laurent GH, Durant FV.. (1980) A multifaceted approach to the study of the side-chain conformation in beta-lactamase-resistant penicillins., 23 (12): [PMID:6969804] [10.1021/jm00186a002] |
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