ID: ALA320750
Max Phase: Preclinical
Molecular Formula: C27H33N3O4
Molecular Weight: 463.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C(NC(=O)c1ccc(C#N)cc1)C(C)C
Standard InChI: InChI=1S/C27H33N3O4/c1-6-34-25(32)22(16-19-10-8-7-9-11-19)29-26(33)27(4,5)23(18(2)3)30-24(31)21-14-12-20(17-28)13-15-21/h7-15,18,22-23H,6,16H2,1-5H3,(H,29,33)(H,30,31)/t22-,23?/m0/s1
Standard InChI Key: XQDNXZJOQLJUEY-NQCNTLBGSA-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: 463.58 | Molecular Weight (Monoisotopic): 463.2471 | AlogP: 3.63 | #Rotatable Bonds: 10 |
| Polar Surface Area: 108.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.13 | CX Basic pKa: | CX LogP: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.52 | Np Likeness Score: -0.66 |
| 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):
