ID: ALA3728145
Max Phase: Preclinical
Molecular Formula: C28H27ClN4O3
Molecular Weight: 503.00
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(CN(C)C)c2)C(=O)c2ccc(O)cc2O)cc1
Standard InChI: InChI=1S/C28H27ClN4O3/c1-18-15-30-28(29)31-26(18)21-7-9-22(10-8-21)33(27(36)24-12-11-23(34)14-25(24)35)17-20-6-4-5-19(13-20)16-32(2)3/h4-15,34-35H,16-17H2,1-3H3
Standard InChI Key: MMIWOBFOVOZMKG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 503.00 | Molecular Weight (Monoisotopic): 502.1772 | AlogP: 5.43 | #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: 7.78 | CX Basic pKa: 8.77 | CX LogP: 4.41 | CX LogD: 4.12 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -1.05 |
| 1. (2015) Resorcinol n-aryl amide compounds, for use as pyruvate dehydrogenase kinase inhibitors, |
Source(1):
