| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4556409
Max Phase: Preclinical
Molecular Formula: C31H28ClFN6O6
Molecular Weight: 635.05
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1nc(NCc1ccc(Cl)cc1)n2[C@@H]1O[C@H](COCc2ccc(C(=O)Oc3ccc(F)cc3)cc2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C31H28ClFN6O6/c32-20-7-3-17(4-8-20)13-35-31-38-24-27(34)36-16-37-28(24)39(31)29-26(41)25(40)23(45-29)15-43-14-18-1-5-19(6-2-18)30(42)44-22-11-9-21(33)10-12-22/h1-12,16,23,25-26,29,40-41H,13-15H2,(H,35,38)(H2,34,36,37)/t23-,25-,26-,29-/m1/s1
Standard InChI Key: FLCTUUHJVDMVRI-CTDWIVFPSA-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: 635.05 | Molecular Weight (Monoisotopic): 634.1743 | AlogP: 3.87 | #Rotatable Bonds: 10 |
| Polar Surface Area: 166.87 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.46 | CX Basic pKa: 4.47 | CX LogP: 4.57 | CX LogD: 4.57 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.13 | Np Likeness Score: -0.41 |
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):