ID: ALA3731455
Max Phase: Preclinical
Molecular Formula: C31H31ClN4O3
Molecular Weight: 543.07
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(CN3CCCCC3)c2)C(=O)c2ccc(O)cc2O)cc1
Standard InChI: InChI=1S/C31H31ClN4O3/c1-21-18-33-31(32)34-29(21)24-8-10-25(11-9-24)36(30(39)27-13-12-26(37)17-28(27)38)20-23-7-5-6-22(16-23)19-35-14-3-2-4-15-35/h5-13,16-18,37-38H,2-4,14-15,19-20H2,1H3
Standard InChI Key: MTLYSRUJNCWFOX-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: 543.07 | Molecular Weight (Monoisotopic): 542.2085 | AlogP: 6.35 | #Rotatable Bonds: 7 |
| Polar Surface Area: 89.79 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.80 | CX Basic pKa: 8.94 | CX LogP: 5.14 | CX LogD: 4.83 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.26 | Np Likeness Score: -1.23 |
| 1. (2015) Resorcinol n-aryl amide compounds, for use as pyruvate dehydrogenase kinase inhibitors, |
Source(1):
