ID: ALA3199499
Chembl Id: CHEMBL3199499
PubChem CID: 135460484
Max Phase: Preclinical
Molecular Formula: C12H12N4O4
Molecular Weight: 276.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(/C=N/NC(=O)c2nonc2C)ccc1O
Standard InChI: InChI=1S/C12H12N4O4/c1-7-11(16-20-15-7)12(18)14-13-6-8-3-4-9(17)10(5-8)19-2/h3-6,17H,1-2H3,(H,14,18)/b13-6+
Standard InChI Key: TXCPHLKQHIHYTK-AWNIVKPZSA-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 |
|---|
| 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: 276.25 | Molecular Weight (Monoisotopic): 276.0859 | AlogP: 0.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 109.84 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.06 | CX Basic pKa: 1.24 | CX LogP: 0.61 | CX LogD: 0.60 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.63 | Np Likeness Score: -1.41 |
| 1. PubChem BioAssay data set, |
Source(1):
