ID: ALA113418
Max Phase: Preclinical
Molecular Formula: C34H47N3O4
Molecular Weight: 561.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
Standard InChI: InChI=1S/C34H47N3O4/c1-5-7-8-9-10-11-12-16-19-30(37-31(38)28-22-20-27(25-35)21-23-28)34(3,4)33(40)36-29(32(39)41-6-2)24-26-17-14-13-15-18-26/h13-15,17-18,20-23,29-30H,5-12,16,19,24H2,1-4H3,(H,36,40)(H,37,38)/t29-,30?/m0/s1
Standard InChI Key: MSZKILTZRNCRGX-UFXYQILXSA-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: 561.77 | Molecular Weight (Monoisotopic): 561.3567 | AlogP: 6.50 | #Rotatable Bonds: 18 |
| 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: 12.18 | CX Basic pKa: | CX LogP: 7.84 | CX LogD: 7.84 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.16 | Np Likeness Score: -0.44 |
| 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):
