| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4854256
Max Phase: Preclinical
Molecular Formula: C13H16N4O5S2
Molecular Weight: 372.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CSc1nc(SCC(=O)O)nc(N2C3CCC2COC3)n1
Standard InChI: InChI=1S/C13H16N4O5S2/c18-9(19)5-23-12-14-11(15-13(16-12)24-6-10(20)21)17-7-1-2-8(17)4-22-3-7/h7-8H,1-6H2,(H,18,19)(H,20,21)
Standard InChI Key: HDPQZECHKZONOK-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: 372.43 | Molecular Weight (Monoisotopic): 372.0562 | AlogP: 0.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 125.74 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.00 | CX Basic pKa: 2.23 | CX LogP: 1.27 | CX LogD: -4.97 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -0.61 |
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):