ID: ALA3730344
Max Phase: Preclinical
Molecular Formula: C31H29ClN4O4
Molecular Weight: 557.05
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C3CCC3)cc2)C(=O)c2ccc(O)cc2O)cc1
Standard InChI: InChI=1S/C31H29ClN4O4/c1-19-16-34-31(32)35-28(19)22-9-11-24(12-10-22)36(30(40)26-14-13-25(37)15-27(26)38)18-21-7-5-20(6-8-21)17-33-29(39)23-3-2-4-23/h5-16,23,37-38H,2-4,17-18H2,1H3,(H,33,39)
Standard InChI Key: IRGFJNBJMFGIAK-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 557.05 | Molecular Weight (Monoisotopic): 556.1877 | AlogP: 5.78 | #Rotatable Bonds: 8 |
| Polar Surface Area: 115.65 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.83 | CX Basic pKa: 0.30 | CX LogP: 5.75 | CX LogD: 5.61 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.24 | Np Likeness Score: -1.19 |
| 1. (2015) Resorcinol n-aryl amide compounds, for use as pyruvate dehydrogenase kinase inhibitors, |
Source(1):
