| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4870869
Max Phase: Preclinical
Molecular Formula: C15H17N5O2
Molecular Weight: 299.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)CNc1nc(NCC(C)=O)nc(-c2ccccc2)n1
Standard InChI: InChI=1S/C15H17N5O2/c1-10(21)8-16-14-18-13(12-6-4-3-5-7-12)19-15(20-14)17-9-11(2)22/h3-7H,8-9H2,1-2H3,(H2,16,17,18,19,20)
Standard InChI Key: FHZINGWBSHWPJZ-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: 299.33 | Molecular Weight (Monoisotopic): 299.1382 | AlogP: 1.54 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.87 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.70 | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -0.76 |
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):