| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4454436
Max Phase: Preclinical
Molecular Formula: C29H41N9O9
Molecular Weight: 659.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C29H41N9O9/c1-15(39)23(37-28(45)24(16(2)40)36-25(42)21(30)4-3-13-33-29(31)32)27(44)35-22(14-17-5-11-20(41)12-6-17)26(43)34-18-7-9-19(10-8-18)38(46)47/h5-12,15-16,21-24,39-41H,3-4,13-14,30H2,1-2H3,(H,34,43)(H,35,44)(H,36,42)(H,37,45)(H4,31,32,33)/t15-,16-,21+,22+,23+,24+/m1/s1
Standard InChI Key: VNQZSPBSDRAUAC-TWBKAFHOSA-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: 659.70 | Molecular Weight (Monoisotopic): 659.3027 | AlogP: -1.71 | #Rotatable Bonds: 17 |
| Polar Surface Area: 308.15 | Molecular Species: BASE | HBA: 11 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.50 | CX Basic pKa: 11.61 | CX LogP: -2.11 | CX LogD: -4.29 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.03 | Np Likeness Score: -0.08 |
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):