| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4452822
Max Phase: Preclinical
Molecular Formula: C18H19FN6O7S
Molecular Weight: 482.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C18H19FN6O7S/c1-21-18-24-11-14(20)22-7-23-15(11)25(18)16-13(27)12(26)10(32-16)6-31-17(28)8-2-4-9(5-3-8)33(19,29)30/h2-5,7,10,12-13,16,26-27H,6H2,1H3,(H,21,24)(H2,20,22,23)/t10-,12-,13-,16-/m1/s1
Standard InChI Key: PKHVDJQAKQNAAY-XNIJJKJLSA-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: 482.45 | Molecular Weight (Monoisotopic): 482.1020 | AlogP: -0.42 | #Rotatable Bonds: 6 |
| Polar Surface Area: 191.78 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 3.49 | CX LogP: 0.22 | CX LogD: 0.22 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: 0.43 |
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):