| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275868
Max Phase: Preclinical
Molecular Formula: C25H25BrCl2FN3O5S2
Molecular Weight: 681.43
Associated Items:
Representations
Canonical SMILES: Cc1cc(F)c(Br)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1CN1CCOC[C@H]1C
Standard InChI: InChI=1S/C25H25BrCl2FN3O5S2/c1-15-7-23(29)22(26)12-24(15)31-39(35,36)25-4-3-20(8-17(25)13-32-5-6-37-14-16(32)2)30-38(33,34)21-10-18(27)9-19(28)11-21/h3-4,7-12,16,30-31H,5-6,13-14H2,1-2H3/t16-/m1/s1
Standard InChI Key: ULBHGKXUHYSORN-MRXNPFEDSA-N
Associated Targets(Human)
NAD-dependent protein deacetylase sirtuin-6 671 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 681.43 | Molecular Weight (Monoisotopic): 678.9780 | AlogP: 6.03 | #Rotatable Bonds: 8 |
| Polar Surface Area: 104.81 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.17 | CX Basic pKa: 4.69 | CX LogP: 5.72 | CX LogD: 5.29 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.30 | Np Likeness Score: -1.86 |
References
| 1. Fiorentino F, Mai A, Rotili D.. (2021) Emerging Therapeutic Potential of SIRT6 Modulators., 64 (14.0): [PMID:34213345] [10.1021/acs.jmedchem.1c00601] |
Source
Source(1):