Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA4063491
Max Phase: Preclinical
Molecular Formula: C18H16FN3O5S
Molecular Weight: 405.41
Molecule Type: Small molecule
Associated Items:
ID: ALA4063491
Max Phase: Preclinical
Molecular Formula: C18H16FN3O5S
Molecular Weight: 405.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1C(=O)[C@]2(F)CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2cnccc21
Standard InChI: InChI=1S/C18H16FN3O5S/c1-21-14-4-5-20-7-12(14)13-8-22(9-18(13,19)17(21)23)28(24,25)11-2-3-15-16(6-11)27-10-26-15/h2-7,13H,8-10H2,1H3/t13-,18+/m1/s1
Standard InChI Key: JOXJTMFBCDBYFP-ACJLOTCBSA-N
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: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 405.41 | Molecular Weight (Monoisotopic): 405.0795 | AlogP: 1.28 | #Rotatable Bonds: 2 |
Polar Surface Area: 89.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 4.42 | CX LogP: 0.23 | CX LogD: 0.23 |
Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.75 | Np Likeness Score: -0.76 |
1. Bregman H, Simard JR, Andrews KL, Ayube S, Chen H, Gunaydin H, Guzman-Perez A, Hu J, Huang L, Huang X, Krolikowski PH, Lehto SG, Lewis RT, Michelsen K, Pegman P, Plant MH, Shaffer PL, Teffera Y, Yi S, Zhang M, Gingras J, DiMauro EF.. (2017) The Discovery and Hit-to-Lead Optimization of Tricyclic Sulfonamides as Potent and Efficacious Potentiators of Glycine Receptors., 60 (3): [PMID:28001399] [10.1021/acs.jmedchem.6b01496] |
Source(1):