| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4583320
Max Phase: Preclinical
Molecular Formula: C30H41N9O10
Molecular Weight: 687.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C30H41N9O10/c1-16(40)25(38-27(45)22(12-13-24(42)43)36-26(44)21(31)3-2-14-34-30(32)33)29(47)37-23(15-17-4-10-20(41)11-5-17)28(46)35-18-6-8-19(9-7-18)39(48)49/h4-11,16,21-23,25,40-41H,2-3,12-15,31H2,1H3,(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,42,43)(H4,32,33,34)/t16-,21+,22+,23+,25+/m1/s1
Standard InChI Key: SLGYOGPTMKBFRZ-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: 687.71 | Molecular Weight (Monoisotopic): 687.2976 | AlogP: -1.23 | #Rotatable Bonds: 19 |
| Polar Surface Area: 325.22 | Molecular Species: ZWITTERION | HBA: 11 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.16 | CX Basic pKa: 12.20 | CX LogP: -3.14 | CX LogD: -3.52 |
| Aromatic Rings: 2 | Heavy Atoms: 49 | QED Weighted: 0.03 | 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):