ID: ALA3221591
Chembl Id: CHEMBL3221591
PubChem CID: 90667901
Max Phase: Preclinical
Molecular Formula: C13H15NO4S
Molecular Weight: 281.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)SCC(=O)O
Standard InChI: InChI=1S/C13H15NO4S/c1-9(15)14-11(13(18)19-8-12(16)17)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)(H,16,17)/t11-/m0/s1
Standard InChI Key: GESUTOCKIVUQJR-NSHDSACASA-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: 281.33 | Molecular Weight (Monoisotopic): 281.0722 | AlogP: 1.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.99 | CX Basic pKa: ┄ | CX LogP: 0.96 | CX LogD: -2.20 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.81 | Np Likeness Score: -0.15 |
| 1. Cao F, Gamble AB, Kim H, Onagi H, Gresser MJ, Kerr J, Easton CJ. (2011) Potent and selective inhibitors of human peptidylglycine -amidating monooxygenase, 2 (8): [10.1039/C1MD00079A] |
Source(1):
