| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3753379
Max Phase: Preclinical
Molecular Formula: C9H3BrClN3S2
Molecular Weight: 332.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cc(Br)ccc1/N=c1\ssnc1Cl
Standard InChI: InChI=1S/C9H3BrClN3S2/c10-6-1-2-7(5(3-6)4-12)13-9-8(11)14-16-15-9/h1-3H/b13-9-
Standard InChI Key: FXQXYAMWVMIBBZ-LCYFTJDESA-N
Associated Targets(Human)
Neutral amino acid transporter B(0) 65 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 332.63 | Molecular Weight (Monoisotopic): 330.8640 | AlogP: 3.72 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.70 | CX LogD: 4.70 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.75 | Np Likeness Score: -1.52 |
References
| 1. Schulte ML, Khodadadi AB, Cuthbertson ML, Smith JA, Manning HC.. (2016) 2-Amino-4-bis(aryloxybenzyl)aminobutanoic acids: A novel scaffold for inhibition of ASCT2-mediated glutamine transport., 26 (3): [PMID:26750251] [10.1016/j.bmcl.2015.12.031] |
Source
Source(1):