| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4872618
Max Phase: Preclinical
Molecular Formula: C15H15N3O4S2
Molecular Weight: 365.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CCSc1nc(SCCC(=O)O)nc(-c2ccccc2)n1
Standard InChI: InChI=1S/C15H15N3O4S2/c19-11(20)6-8-23-14-16-13(10-4-2-1-3-5-10)17-15(18-14)24-9-7-12(21)22/h1-5H,6-9H2,(H,19,20)(H,21,22)
Standard InChI Key: GZYIPVNPIWTPLK-UHFFFAOYSA-N
Associated Targets(Human)
Stromal cell-derived factor 1 156 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: 365.44 | Molecular Weight (Monoisotopic): 365.0504 | AlogP: 2.67 | #Rotatable Bonds: 9 |
| Polar Surface Area: 113.27 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.22 | CX Basic pKa: 0.41 | CX LogP: 3.93 | CX LogD: -2.90 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -0.94 |
References
| 1. Sprague DJ, Getschman AE, Fenske TG, Volkman BF, Smith BC.. (2021) Trisubstituted 1,3,5-Triazines: The First Ligands of the sY12-Binding Pocket on Chemokine CXCL12., 12 (11.0): [PMID:34795867] [10.1021/acsmedchemlett.1c00388] |
Source
Source(1):