| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2035375
Max Phase: Preclinical
Molecular Formula: C26H50N6O6S
Molecular Weight: 574.79
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
Standard InChI: InChI=1S/C26H50N6O6S/c1-7-15(3)20(28)24(35)32-21(16(4)8-2)25(36)29-17(5)22(33)30-18(12-14-39-6)23(34)31-19(26(37)38)11-9-10-13-27/h15-21H,7-14,27-28H2,1-6H3,(H,29,36)(H,30,33)(H,31,34)(H,32,35)(H,37,38)/t15-,16-,17-,18-,19-,20-,21-/m0/s1
Standard InChI Key: UELKWMXMQJJYEY-BPSSIEEOSA-N
Associated Targets(non-human)
Angiotensin-converting enzyme 1080 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 574.79 | Molecular Weight (Monoisotopic): 574.3513 | AlogP: 0.33 | #Rotatable Bonds: 20 |
| Polar Surface Area: 205.74 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.85 | CX Basic pKa: 10.20 | CX LogP: -1.89 | CX LogD: -2.67 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.10 | Np Likeness Score: 0.11 |
References
| 1. Rohit AC, Sathisha K, Aparna HS.. (2012) A variant peptide of buffalo colostrum β-lactoglobulin inhibits angiotensin I-converting enzyme activity., 53 [PMID:22541393] [10.1016/j.ejmech.2012.03.057] |
Source
Source(1):