| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4452661
Max Phase: Preclinical
Molecular Formula: C32H38F6N4O10S3
Molecular Weight: 734.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N[C@@H](CC(=O)NC1(c2nc3ccc(OCCCCCC(=O)NCCS(=O)(=O)O)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C30H37F3N4O8S3.C2HF3O2/c31-22-18-24(33)23(32)15-19(22)14-20(34)16-28(39)37-30(7-11-47(40,41)12-8-30)29-36-25-6-5-21(17-26(25)46-29)45-10-3-1-2-4-27(38)35-9-13-48(42,43)44;3-2(4,5)1(6)7/h5-6,15,17-18,20H,1-4,7-14,16,34H2,(H,35,38)(H,37,39)(H,42,43,44);(H,6,7)/t20-;/m1./s1
Standard InChI Key: QJVCRIVHERIGND-VEIFNGETSA-N
Associated Targets(non-human)
Dipeptidyl peptidase IV 76 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 734.84 | Molecular Weight (Monoisotopic): 734.1726 | AlogP: 3.14 | #Rotatable Bonds: 16 |
| Polar Surface Area: 194.85 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -0.89 | CX Basic pKa: 8.38 | CX LogP: 0.18 | CX LogD: 0.14 |
| Aromatic Rings: 3 | Heavy Atoms: 48 | QED Weighted: 0.10 | Np Likeness Score: -0.93 |
References
| 1. Huang F, Ning M, Wang K, Liu J, Guan W, Leng Y, Shen J.. (2019) Discovery of Highly Polar β-Homophenylalanine Derivatives as Nonsystemic Intestine-Targeted Dipeptidyl Peptidase IV Inhibitors., 62 (23): [PMID:31747282] [10.1021/acs.jmedchem.9b01649] |
Source
Source(1):