| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4549498
Max Phase: Preclinical
Molecular Formula: C29H38N6O10
Molecular Weight: 630.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O
Standard InChI: InChI=1S/C29H38N6O10/c1-3-4-5-21(30)26(40)34-25(16(2)36)29(43)33-23(15-24(38)39)28(42)32-22(14-17-6-12-20(37)13-7-17)27(41)31-18-8-10-19(11-9-18)35(44)45/h6-13,16,21-23,25,36-37H,3-5,14-15,30H2,1-2H3,(H,31,41)(H,32,42)(H,33,43)(H,34,40)(H,38,39)/t16-,21+,22+,23+,25+/m1/s1
Standard InChI Key: DMJKKQRRKSCBIR-VHEHYOFYSA-N
Associated Targets(Human)
Chymase 726 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: 630.66 | Molecular Weight (Monoisotopic): 630.2649 | AlogP: 0.31 | #Rotatable Bonds: 17 |
| Polar Surface Area: 263.32 | Molecular Species: ACID | HBA: 10 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.79 | CX Basic pKa: 8.12 | CX LogP: -1.59 | CX LogD: -1.65 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.09 | Np Likeness Score: -0.02 |
References
| 1. Li CY, Yap K, Swedberg JE, Craik DJ, de Veer SJ.. (2020) Binding Loop Substitutions in the Cyclic Peptide SFTI-1 Generate Potent and Selective Chymase Inhibitors., 63 (2): [PMID:31855419] [10.1021/acs.jmedchem.9b01811] |
Source
Source(1):