| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA479799
Max Phase: Preclinical
Molecular Formula: C21H26N6O
Molecular Weight: 378.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)n1nc(-c2ccc(NC(=O)C3CCCC3)cc2)c2c(N)ncnc21
Standard InChI: InChI=1S/C21H26N6O/c1-21(2,3)27-19-16(18(22)23-12-24-19)17(26-27)13-8-10-15(11-9-13)25-20(28)14-6-4-5-7-14/h8-12,14H,4-7H2,1-3H3,(H,25,28)(H2,22,23,24)
Standard InChI Key: JHFJTTIYEGPPOW-UHFFFAOYSA-N
Associated Targets(non-human)
60 kDa chaperonin 64 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 378.48 | Molecular Weight (Monoisotopic): 378.2168 | AlogP: 3.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 98.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.62 | CX Basic pKa: 3.71 | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.72 | Np Likeness Score: -1.35 |
References
| 1. Chapman E, Farr GW, Furtak K, Horwich AL.. (2009) A small molecule inhibitor selective for a variant ATP-binding site of the chaperonin GroEL., 19 (3): [PMID:19110421] [10.1016/j.bmcl.2008.12.015] |
Source
Source(1):