| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4876921
Max Phase: Preclinical
Molecular Formula: C13H15N7O4
Molecular Weight: 333.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CNc1nc(NCC(=O)NO)nc(-c2ccccc2)n1)NO
Standard InChI: InChI=1S/C13H15N7O4/c21-9(19-23)6-14-12-16-11(8-4-2-1-3-5-8)17-13(18-12)15-7-10(22)20-24/h1-5,23-24H,6-7H2,(H,19,21)(H,20,22)(H2,14,15,16,17,18)
Standard InChI Key: WYIVSCYFJFASEK-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: 333.31 | Molecular Weight (Monoisotopic): 333.1186 | AlogP: -0.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 161.39 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.45 | CX Basic pKa: 6.53 | CX LogP: -0.27 | CX LogD: -0.36 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.29 | Np Likeness Score: -0.92 |
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):