ID: ALA276972
Chembl Id: CHEMBL276972
PubChem CID: 13175846
Max Phase: Preclinical
Molecular Formula: C19H19N3O6S
Molecular Weight: 417.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1[S+]([O-])C(C)(C)[C@@H]2C(=O)O
Standard InChI: InChI=1S/C19H19N3O6S/c1-9-11(12(21-28-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)29(27)17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-,29?/m1/s1
Standard InChI Key: UKMQXNCOIIDGAH-VEBJZMRLSA-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: 417.44 | Molecular Weight (Monoisotopic): 417.0995 | AlogP: 0.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 135.80 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.52 | CX Basic pKa: ┄ | CX LogP: 0.45 | CX LogD: -2.92 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.56 | Np Likeness Score: -0.45 |
| 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] |
Source(1):
