ID: ALA3730188
Max Phase: Preclinical
Molecular Formula: C30H27ClF2N4O3
Molecular Weight: 565.02
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CN3CCC(F)(F)C3)cc2)C(=O)c2ccc(O)cc2O)cc1
Standard InChI: InChI=1S/C30H27ClF2N4O3/c1-19-15-34-29(31)35-27(19)22-6-8-23(9-7-22)37(28(40)25-11-10-24(38)14-26(25)39)17-21-4-2-20(3-5-21)16-36-13-12-30(32,33)18-36/h2-11,14-15,38-39H,12-13,16-18H2,1H3
Standard InChI Key: NDZDDEMSENNYBA-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: 565.02 | Molecular Weight (Monoisotopic): 564.1740 | AlogP: 6.20 | #Rotatable Bonds: 7 |
| Polar Surface Area: 89.79 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.83 | CX Basic pKa: 5.67 | CX LogP: 6.32 | CX LogD: 6.17 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.26 | Np Likeness Score: -1.03 |
| 1. (2015) Resorcinol n-aryl amide compounds, for use as pyruvate dehydrogenase kinase inhibitors, |
Source(1):
