ID: ALA4085628
Chembl Id: CHEMBL4085628
Cas Number: 934827-17-5
PubChem CID: 16734067
Max Phase: Preclinical
Molecular Formula: C14H12N4O2
Molecular Weight: 268.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC(=O)c1cnn2c(O)cc(-c3ccccc3)nc12
Standard InChI: InChI=1S/C14H12N4O2/c1-15-14(20)10-8-16-18-12(19)7-11(17-13(10)18)9-5-3-2-4-6-9/h2-8,19H,1H3,(H,15,20)
Standard InChI Key: RUSORFYZKCLNDR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 268.28 | Molecular Weight (Monoisotopic): 268.0960 | AlogP: 1.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.87 | CX Basic pKa: 0.12 | CX LogP: 1.55 | CX LogD: 1.42 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -1.88 |
| 1. Hall J, Brault A, Vincent F, Weng S, Wang H, Dumlao D, Aulabaugh A, Aivazian D, Castro D, Chen M, Culp J, Dower K, Gardner J, Hawrylik S, Golenbock D, Hepworth D, Horn M, Jones L, Jones P, Latz E, Li J, Lin LL, Lin W, Lin D, Lovering F, Niljanskul N, Nistler R, Pierce B, Plotnikova O, Schmitt D, Shanker S, Smith J, Snyder W, Subashi T, Trujillo J, Tyminski E, Wang G, Wong J, Lefker B, Dakin L, Leach K.. (2017) Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay., 12 (9): [PMID:28934246] [10.1371/journal.pone.0184843] |
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