ID: ALA3732285
Max Phase: Preclinical
Molecular Formula: C32H28N4O4
Molecular Weight: 532.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C(=O)N(Cc2ccccc2)c2ccc(C(=O)N(C)Cc3ccc4nccnc4c3)cc2)c(O)cc1O
Standard InChI: InChI=1S/C32H28N4O4/c1-21-16-26(30(38)18-29(21)37)32(40)36(20-22-6-4-3-5-7-22)25-11-9-24(10-12-25)31(39)35(2)19-23-8-13-27-28(17-23)34-15-14-33-27/h3-18,37-38H,19-20H2,1-2H3
Standard InChI Key: YZZSZNYNWZBIOJ-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: 532.60 | Molecular Weight (Monoisotopic): 532.2111 | AlogP: 5.47 | #Rotatable Bonds: 7 |
| Polar Surface Area: 106.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.23 | CX Basic pKa: 1.70 | CX LogP: 4.91 | CX LogD: 4.85 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.29 | Np Likeness Score: -1.13 |
| 1. (2015) Resorcinol n-aryl amide compounds, for use as pyruvate dehydrogenase kinase inhibitors, |
Source(1):
