Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA5201091
Max Phase: Preclinical
Molecular Formula: C18H21ClN2O4S
Molecular Weight: 396.90
Associated Items:
ID: ALA5201091
Max Phase: Preclinical
Molecular Formula: C18H21ClN2O4S
Molecular Weight: 396.90
Associated Items:
Canonical SMILES: O=C(O)CCC(=O)OCCC1CCN(c2nc3ccc(Cl)cc3s2)CC1
Standard InChI: InChI=1S/C18H21ClN2O4S/c19-13-1-2-14-15(11-13)26-18(20-14)21-8-5-12(6-9-21)7-10-25-17(24)4-3-16(22)23/h1-2,11-12H,3-10H2,(H,22,23)
Standard InChI Key: ZNLHJOCZKNCXMZ-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 |
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: 396.90 | Molecular Weight (Monoisotopic): 396.0911 | AlogP: 3.96 | #Rotatable Bonds: 7 |
Polar Surface Area: 79.73 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 4.21 | CX Basic pKa: 2.47 | CX LogP: 3.78 | CX LogD: 0.89 |
Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -1.41 |
1. Kato T, Ohara T, Suzuki N, Muto S, Tokuyama R, Mizutani M, Fukasawa H, Matsumura KI, Itai A.. (2022) Discovery and structure-based design of a new series of potent and selective PPARδ agonists utilizing a virtual screening method., 59 [PMID:35063634] [10.1016/j.bmcl.2022.128567] |
Source(1):