ID: ALA1736374
Chembl Id: CHEMBL1736374
PubChem CID: 5054022
Max Phase: Preclinical
Molecular Formula: C12H13F4N5O5
Molecular Weight: 383.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1nn(C(C)C(=O)N2N=C(C(F)F)CC2(O)C(F)F)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C12H13F4N5O5/c1-5(19-4-7(21(24)25)9(18-19)26-2)10(22)20-12(23,11(15)16)3-6(17-20)8(13)14/h4-5,8,11,23H,3H2,1-2H3
Standard InChI Key: MQSXNVTUFYFYEL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 383.26 | Molecular Weight (Monoisotopic): 383.0853 | AlogP: 1.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 123.09 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.26 | CX Basic pKa: ┄ | CX LogP: 1.49 | CX LogD: 1.49 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.45 | Np Likeness Score: -1.27 |
| 1. PubChem BioAssay data set, |
Source(1):
