ID: ALA3907201
Chembl Id: CHEMBL3907201
PubChem CID: 118236982
Max Phase: Preclinical
Molecular Formula: C13H14N4O
Molecular Weight: 242.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(C#N)c1c[nH]c2ncnc(OCC(C)C)c12
Standard InChI: InChI=1S/C13H14N4O/c1-8(2)6-18-13-11-10(9(3)4-14)5-15-12(11)16-7-17-13/h5,7-8H,3,6H2,1-2H3,(H,15,16,17)
Standard InChI Key: PNQHSKHLOWEBAN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 242.28 | Molecular Weight (Monoisotopic): 242.1168 | AlogP: 2.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.68 | CX Basic pKa: 4.90 | CX LogP: 2.65 | CX LogD: 2.65 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.84 | Np Likeness Score: -0.74 |
| 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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