ID: ALA25766
Chembl Id: CHEMBL25766
PubChem CID: 9948373
Max Phase: Preclinical
Molecular Formula: C9H13NO5S2
Molecular Weight: 279.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CS)[C@H]2S1(=O)=O
Standard InChI: InChI=1S/C9H13NO5S2/c1-9(2)5(8(12)13)10-6(11)4(3-16)7(10)17(9,14)15/h4-5,7,16H,3H2,1-2H3,(H,12,13)/t4-,5+,7-/m1/s1
Standard InChI Key: MQNFPHMTROMTJB-JCGDXUMPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 279.34 | Molecular Weight (Monoisotopic): 279.0235 | AlogP: -0.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 91.75 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.24 | CX Basic pKa: ┄ | CX LogP: -0.38 | CX LogD: -3.82 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.52 | Np Likeness Score: 0.45 |
| 1. Buynak JD, Chen H, Vogeti L, Gadhachanda VR, Buchanan CA, Palzkill T, Shaw RW, Spencer J, Walsh TR.. (2004) Penicillin-derived inhibitors that simultaneously target both metallo- and serine-beta-lactamases., 14 (5): [PMID:14980686] [10.1016/j.bmcl.2003.12.037] |
Source(1):
