ID: ALA3973552
Chembl Id: CHEMBL3973552
PubChem CID: 118236852
Max Phase: Preclinical
Molecular Formula: C13H15ClN4O2
Molecular Weight: 294.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)COc1ncnc2[nH]cc(/C=C(\Cl)C(N)=O)c12
Standard InChI: InChI=1S/C13H15ClN4O2/c1-7(2)5-20-13-10-8(3-9(14)11(15)19)4-16-12(10)17-6-18-13/h3-4,6-7H,5H2,1-2H3,(H2,15,19)(H,16,17,18)/b9-3-
Standard InChI Key: YIGLAOIVUJQLRW-OQFOIZHKSA-N
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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: 294.74 | Molecular Weight (Monoisotopic): 294.0884 | AlogP: 2.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.30 | CX Basic pKa: 5.01 | CX LogP: 1.94 | CX LogD: 1.94 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: -0.57 |
| 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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