| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4592795
Max Phase: Preclinical
Molecular Formula: C27H26ClFN6O7S
Molecular Weight: 633.06
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(=O)c1ccc(S(=O)(=O)F)cc1)O[C@H]2n1c(NCc2ccc(Cl)cc2)nc2c(N)ncnc21
Standard InChI: InChI=1S/C27H26ClFN6O7S/c1-27(2)41-20-18(12-39-25(36)15-5-9-17(10-6-15)43(29,37)38)40-24(21(20)42-27)35-23-19(22(30)32-13-33-23)34-26(35)31-11-14-3-7-16(28)8-4-14/h3-10,13,18,20-21,24H,11-12H2,1-2H3,(H,31,34)(H2,30,32,33)/t18-,20-,21-,24-/m1/s1
Standard InChI Key: PKYRLFCJEDLVJN-UMCMBGNQSA-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: 633.06 | Molecular Weight (Monoisotopic): 632.1256 | AlogP: 3.61 | #Rotatable Bonds: 8 |
| Polar Surface Area: 169.78 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.47 | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.21 | Np Likeness Score: -0.09 |
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):