ID: ALA323480
Max Phase: Preclinical
Molecular Formula: C27H38N2O5
Molecular Weight: 470.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCC(NC(=O)c1ccco1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
Standard InChI: InChI=1S/C27H38N2O5/c1-5-7-8-12-17-23(29-24(30)22-16-13-18-34-22)27(3,4)26(32)28-21(25(31)33-6-2)19-20-14-10-9-11-15-20/h9-11,13-16,18,21,23H,5-8,12,17,19H2,1-4H3,(H,28,32)(H,29,30)/t21-,23?/m0/s1
Standard InChI Key: YUBVEMNMFILFJC-BBQAJUCSSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 470.61 | Molecular Weight (Monoisotopic): 470.2781 | AlogP: 4.67 | #Rotatable Bonds: 14 |
| Polar Surface Area: 97.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.24 | CX Basic pKa: | CX LogP: 5.26 | CX LogD: 5.26 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.31 | Np Likeness Score: -0.42 |
| 1. Iijima K, Katada J, Yasuda E, Uno I, Hayashi Y.. (1999) N-[2,2-dimethyl-3-(N-(4-cyanobenzoyl)amino)nonanoyl]-L-phenylalanine ethyl ester as a stable ester-type inhibitor of chymotrypsin-like serine proteases: structural requirements for potent inhibition of alpha-chymotrypsin., 42 (2): [PMID:9925737] [10.1021/jm980562h] |
Source(1):
