| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4519613
Max Phase: Preclinical
Molecular Formula: C27H24FN7O7S
Molecular Weight: 609.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1nc(NCc1ccc3ncccc3c1)n2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C27H24FN7O7S/c28-43(39,40)17-6-4-15(5-7-17)26(38)41-12-19-21(36)22(37)25(42-19)35-24-20(23(29)32-13-33-24)34-27(35)31-11-14-3-8-18-16(10-14)2-1-9-30-18/h1-10,13,19,21-22,25,36-37H,11-12H2,(H,31,34)(H2,29,32,33)/t19-,21-,22-,25-/m1/s1
Standard InChI Key: BHBBUIVVUZKDTQ-PTGPVQHPSA-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: 609.60 | Molecular Weight (Monoisotopic): 609.1442 | AlogP: 1.70 | #Rotatable Bonds: 8 |
| Polar Surface Area: 204.67 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 4.77 | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.15 | Np Likeness Score: -0.07 |
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):