| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4554559
Max Phase: Preclinical
Molecular Formula: C16H16BrCl2N3O3S
Molecular Weight: 481.20
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCCCNS(=O)(=O)c1ccc(Br)cc1)Nc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C16H16BrCl2N3O3S/c17-11-2-5-13(6-3-11)26(24,25)21-9-1-8-20-16(23)22-12-4-7-14(18)15(19)10-12/h2-7,10,21H,1,8-9H2,(H2,20,22,23)
Standard InChI Key: KIDAGDXZUOIHQR-UHFFFAOYSA-N
Associated Targets(Human)
Serine racemase 249 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 481.20 | Molecular Weight (Monoisotopic): 478.9473 | AlogP: 4.25 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.62 | CX Basic pKa: | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -2.10 |
References
| 1. (2014) Serine racemase inhibitor, |
Source
Source(1):