| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280836
Max Phase: Preclinical
Molecular Formula: C24H27ClF3N5O4
Molecular Weight: 541.96
Associated Items:
Representations
Canonical SMILES: COc1cc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)C4CC(=O)O)cc3)[C@H](N)C2)c(Cl)cn1
Standard InChI: InChI=1S/C24H27ClF3N5O4/c1-13-18(10-22(34)35)33(31-23(13)24(26,27)28)14-3-5-15(6-4-14)37-20-7-8-32(12-17(20)29)19-9-21(36-2)30-11-16(19)25/h3-6,9,11,13,17-18,20H,7-8,10,12,29H2,1-2H3,(H,34,35)/t13-,17+,18?,20?/m0/s1
Standard InChI Key: OEIDGWNYRJHLRQ-RKNFKSDXSA-N
Associated Targets(Human)
FFAR1 Tchem Free fatty acid receptor 1 (4763 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: 541.96 | Molecular Weight (Monoisotopic): 541.1704 | AlogP: 3.95 | #Rotatable Bonds: 7 |
| Polar Surface Area: 113.51 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.82 | CX Basic pKa: 9.18 | CX LogP: 2.15 | CX LogD: 2.16 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.54 | Np Likeness Score: -0.62 |
References
| 1. Kerru N, Singh-Pillay A, Awolade P, Singh P.. (2018) Current anti-diabetic agents and their molecular targets: A review., 152 [PMID:29751237] [10.1016/j.ejmech.2018.04.061] |
Source
Source(1):