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(E)-3-(4-(neopentyloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)acrylamide
ID: ALA3919781
Chembl Id: CHEMBL3919781
PubChem CID: 73051906
Max Phase: Preclinical
Molecular Formula: C14H18N4O2
Molecular Weight: 274.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)(C)COc1ncnc2[nH]cc(/C=C/C(N)=O)c12
Standard InChI: InChI=1S/C14H18N4O2/c1-14(2,3)7-20-13-11-9(4-5-10(15)19)6-16-12(11)17-8-18-13/h4-6,8H,7H2,1-3H3,(H2,15,19)(H,16,17,18)/b5-4+
Standard InChI Key: FVFLNMVKWNRXOS-SNAWJCMRSA-N
Associated Targets(Human)
Molecule Features
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 274.32 | Molecular Weight (Monoisotopic): 274.1430 | AlogP: 1.88 | #Rotatable Bonds: 4 |
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: 12.68 | CX Basic pKa: 5.03 | CX LogP: 1.93 | CX LogD: 1.93 |
Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: -0.52 |
References
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, |