ID: ALA3576928
Chembl Id: CHEMBL3576928
PubChem CID: 122177330
Max Phase: Preclinical
Molecular Formula: C18H17N3O3S
Molecular Weight: 355.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CCC(=O)Nc1ccccc1-c1nc2ccccc2s1)C(=O)O
Standard InChI: InChI=1S/C18H17N3O3S/c19-12(18(23)24)9-10-16(22)20-13-6-2-1-5-11(13)17-21-14-7-3-4-8-15(14)25-17/h1-8,12H,9-10,19H2,(H,20,22)(H,23,24)/t12-/m0/s1
Standard InChI Key: UIBUUHBDTFWLBI-LBPRGKRZSA-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: 355.42 | Molecular Weight (Monoisotopic): 355.0991 | AlogP: 3.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.31 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.62 | CX Basic pKa: 9.31 | CX LogP: 0.41 | CX LogD: 0.40 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -1.13 |
| 1. Schulte ML, Dawson ES, Saleh SA, Cuthbertson ML, Manning HC.. (2015) 2-Substituted Nγ-glutamylanilides as novel probes of ASCT2 with improved potency., 25 (1): [PMID:25435145] [10.1016/j.bmcl.2014.10.098] |
Source(1):
