My Cart
You have no items in your shopping cart.
ID: ALA5276884
Chembl Id: CHEMBL5276884
Max Phase: Preclinical
Molecular Formula: C25H19N3O5S
Molecular Weight: 473.51
Associated Items:
Canonical SMILES: COc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2cnc(C(=O)O)c(C)c2)c2ncccc12
Standard InChI: InChI=1S/C25H19N3O5S/c1-16-14-17(15-27-23(16)25(29)30)9-10-18-6-3-4-8-20(18)28-34(31,32)22-12-11-21(33-2)19-7-5-13-26-24(19)22/h3-8,11-15,28H,1-2H3,(H,29,30)
Standard InChI Key: XBFZSSVCJZBCFQ-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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 |
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 473.51 | Molecular Weight (Monoisotopic): 473.1045 | AlogP: 3.85 | #Rotatable Bonds: 5 |
Polar Surface Area: 118.48 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 1.23 | CX Basic pKa: 4.16 | CX LogP: 3.92 | CX LogD: 0.04 |
Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.42 | Np Likeness Score: -1.11 |
1. Heinrich T, Sala-Hojman A, Ferretti R, Petersson C, Minguzzi S, Gondela A, Ramaswamy S, Bartosik A, Czauderna F, Crowley L, Wahra P, Schilke H, Böpple P, Dudek Ł, Leś M, Niedziejko P, Olech K, Pawlik H, Włoszczak Ł, Zuchowicz K, Suarez Alvarez JR, Martyka J, Sitek E, Mikulski M, Szczęśniak J, Jäckel S, Krier M, Król M, Wegener A, Gałęzowski M, Nowak M, Becker F, Herhaus C.. (2021) Discovery of 5-{2-[5-Chloro-2-(5-ethoxyquinoline-8-sulfonamido)phenyl]ethynyl}-4-methoxypyridine-2-carboxylic Acid, a Highly Selective in Vivo Useable Chemical Probe to Dissect MCT4 Biology., 64 (16.0): [PMID:34382802] [10.1021/acs.jmedchem.1c00448] |
Source(1):