| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4583945
Max Phase: Preclinical
Molecular Formula: C22H25ClN6O5
Molecular Weight: 488.93
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)OCCC[C@H]1O[C@@H](n2c(NCc3ccc(Cl)cc3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C22H25ClN6O5/c1-2-15(30)33-9-3-4-14-17(31)18(32)21(34-14)29-20-16(19(24)26-11-27-20)28-22(29)25-10-12-5-7-13(23)8-6-12/h2,5-8,11,14,17-18,21,31-32H,1,3-4,9-10H2,(H,25,28)(H2,24,26,27)/t14-,17-,18-,21-/m1/s1
Standard InChI Key: XOSUZIPWVSJZRF-HAXDFEGKSA-N
Associated Targets(Human)
HSPA2 Tchem Heat shock-related 70 kDa protein 2 (62 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 488.93 | Molecular Weight (Monoisotopic): 488.1575 | AlogP: 1.80 | #Rotatable Bonds: 9 |
| Polar Surface Area: 157.64 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.48 | CX Basic pKa: 3.49 | CX LogP: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.20 | Np Likeness Score: 0.22 |
References
| 1. Pettinger J, Carter M, Jones K, Cheeseman MD.. (2019) Kinetic Optimization of Lysine-Targeting Covalent Inhibitors of HSP72., 62 (24): [PMID:31725295] [10.1021/acs.jmedchem.9b01709] |
Source
Source(1):