| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3359140
Max Phase: Preclinical
Molecular Formula: C16H16N6O
Molecular Weight: 308.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCc1ccccc1)Nc1ccc(-c2nnn[nH]2)cc1
Standard InChI: InChI=1S/C16H16N6O/c23-16(17-11-10-12-4-2-1-3-5-12)18-14-8-6-13(7-9-14)15-19-21-22-20-15/h1-9H,10-11H2,(H2,17,18,23)(H,19,20,21,22)
Standard InChI Key: QXFGJZCUGCGXOK-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: Small molecule | 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: 308.35 | Molecular Weight (Monoisotopic): 308.1386 | AlogP: 2.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.59 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.31 | CX Basic pKa: | CX LogP: 2.39 | CX LogD: 0.80 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -1.97 |
References
| 1. Smith EW, Liu Y, Getschman AE, Peterson FC, Ziarek JJ, Li R, Volkman BF, Chen Y.. (2014) Structural analysis of a novel small molecule ligand bound to the CXCL12 chemokine., 57 (22): [PMID:25356720] [10.1021/jm501194p] |
Source
Source(1):