| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4064924
Max Phase: Preclinical
Molecular Formula: C12H13Cl2NO2
Molecular Weight: 274.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@@H]1C[C@@H](Cc2ccc(Cl)cc2Cl)CN1
Standard InChI: InChI=1S/C12H13Cl2NO2/c13-9-2-1-8(10(14)5-9)3-7-4-11(12(16)17)15-6-7/h1-2,5,7,11,15H,3-4,6H2,(H,16,17)/t7-,11+/m1/s1
Standard InChI Key: ORFGAWLZIPJNIU-HQJQHLMTSA-N
Associated Targets(Human)
Neutral amino acid transporter A 18 Activities
Neutral amino acid transporter B(0) 65 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 274.15 | Molecular Weight (Monoisotopic): 273.0323 | AlogP: 2.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.33 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.36 | CX Basic pKa: 11.43 | CX LogP: 0.58 | CX LogD: 0.58 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.89 | Np Likeness Score: -0.13 |
References
| 1. (2014) D-serine transporter inhibitors as pharmaceutical compositions for the treatment of central nervous system disorders, |
Source
Source(1):