ID: ALA3895287
Chembl Id: CHEMBL3895287
PubChem CID: 73052221
Max Phase: Preclinical
Molecular Formula: C13H16N4O3
Molecular Weight: 276.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(O)COc1ncnc2[nH]cc(/C=C/C(N)=O)c12
Standard InChI: InChI=1S/C13H16N4O3/c1-13(2,19)6-20-12-10-8(3-4-9(14)18)5-15-11(10)16-7-17-12/h3-5,7,19H,6H2,1-2H3,(H2,14,18)(H,15,16,17)/b4-3+
Standard InChI Key: LSSSBVSRWFCJKB-ONEGZZNKSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 276.30 | Molecular Weight (Monoisotopic): 276.1222 | AlogP: 0.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 114.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.68 | CX Basic pKa: 5.00 | CX LogP: 0.32 | CX LogD: 0.31 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.69 | Np Likeness Score: -0.23 |
| 1. (2014) 4-alkoxy/aralkoxy-5-substituted-pyrrolopyrimidine compounds as TAK1 inhibitors in disease treatment, |
| 2. (2016) 4-alkoxy/aralkoxy-5-substituted-pyrrolopyrimidine compounds as TAK1 inhibitors in disease treatment, |
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