ID: ALA445116
Max Phase: Preclinical
Molecular Formula: C32H35N3O4
Molecular Weight: 525.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccc(C#N)cc1
Standard InChI: InChI=1S/C32H35N3O4/c1-4-39-30(37)27(21-24-13-9-6-10-14-24)34-31(38)32(2,3)28(20-17-23-11-7-5-8-12-23)35-29(36)26-18-15-25(22-33)16-19-26/h5-16,18-19,27-28H,4,17,20-21H2,1-3H3,(H,34,38)(H,35,36)/t27-,28?/m0/s1
Standard InChI Key: ZFIWICASXLPGPI-MBMZGMDYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 525.65 | Molecular Weight (Monoisotopic): 525.2628 | AlogP: 4.61 | #Rotatable Bonds: 12 |
| Polar Surface Area: 108.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.17 | CX Basic pKa: | CX LogP: 5.86 | CX LogD: 5.86 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.34 | Np Likeness Score: -0.54 |
| 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] |
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