ID: ALA108199
Max Phase: Preclinical
Molecular Formula: C30H38FN3O4
Molecular Weight: 523.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCC(NC(=O)c1ccc(C#N)cc1F)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
Standard InChI: InChI=1S/C30H38FN3O4/c1-5-7-8-12-15-26(34-27(35)23-17-16-22(20-32)18-24(23)31)30(3,4)29(37)33-25(28(36)38-6-2)19-21-13-10-9-11-14-21/h9-11,13-14,16-18,25-26H,5-8,12,15,19H2,1-4H3,(H,33,37)(H,34,35)/t25-,26?/m0/s1
Standard InChI Key: VKIDTJKSWDRVBP-PMCHYTPCSA-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 |
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| Molecular Weight: 523.65 | Molecular Weight (Monoisotopic): 523.2846 | AlogP: 5.08 | #Rotatable Bonds: 14 |
| 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: 12.03 | CX Basic pKa: | CX LogP: 6.20 | CX LogD: 6.20 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.27 | Np Likeness Score: -0.76 |
| 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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