ID: ALA320712
Max Phase: Preclinical
Molecular Formula: C32H43N3O4
Molecular Weight: 533.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
Standard InChI: InChI=1S/C32H43N3O4/c1-7-8-9-13-16-27(35-28(36)25-19-17-24(22-33)18-20-25)32(5,6)30(38)34-26(29(37)39-31(2,3)4)21-23-14-11-10-12-15-23/h10-12,14-15,17-20,26-27H,7-9,13,16,21H2,1-6H3,(H,34,38)(H,35,36)/t26-,27?/m0/s1
Standard InChI Key: MSQSBKNKTFHCCN-QBHOUYDASA-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: 533.71 | Molecular Weight (Monoisotopic): 533.3254 | AlogP: 5.72 | #Rotatable Bonds: 13 |
| Polar Surface Area: 108.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.30 | CX Basic pKa: | CX LogP: 6.75 | CX LogD: 6.75 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.25 | 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] |
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