ID: ALA4065757
Chembl Id: CHEMBL4065757
Cas Number: 501030-11-1
PubChem CID: 2077879
Max Phase: Preclinical
Molecular Formula: C10H7N5O
Molecular Weight: 213.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1cc(-c2ccccc2)nc2nnnn12
Standard InChI: InChI=1S/C10H7N5O/c16-9-6-8(7-4-2-1-3-5-7)11-10-12-13-14-15(9)10/h1-6,16H
Standard InChI Key: ZEMGYOQXYFNSGE-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: 213.20 | Molecular Weight (Monoisotopic): 213.0651 | AlogP: 0.89 | #Rotatable Bonds: 1 |
| Polar Surface Area: 76.20 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.16 | CX Basic pKa: ┄ | CX LogP: 1.67 | CX LogD: 1.25 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.65 | Np Likeness Score: -2.10 |
| 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] |
| 2. Mortenson PN, Erlanson DA, de Esch IJP, Jahnke W, Johnson CN.. (2019) Fragment-to-Lead Medicinal Chemistry Publications in 2017., 62 (8): [PMID:30462504] [10.1021/acs.jmedchem.8b01472] |
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