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ID: ALA320132
Max Phase: Preclinical
Molecular Formula: C31H41N3O4
Molecular Weight: 519.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCC
Standard InChI: InChI=1S/C31H41N3O4/c1-5-7-8-12-15-27(34-28(35)25-18-16-24(22-32)17-19-25)31(3,4)30(37)33-26(29(36)38-20-6-2)21-23-13-10-9-11-14-23/h9-11,13-14,16-19,26-27H,5-8,12,15,20-21H2,1-4H3,(H,33,37)(H,34,35)/t26-,27?/m0/s1
Standard InChI Key: PNWNVISGMUONQD-QBHOUYDASA-N
Associated Targets(Human)
CMA1 Tchem Chymase (726 Activities)
CTSG Tchem Cathepsin G (2304 Activities)
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Associated Targets(non-human)
Beta-chymotrypsin (25 Activities)
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PRSS1 Trypsin I (1205 Activities)
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CELA2A Elastase 2A (403 Activities)
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Alpha-chymotrypsin (819 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 519.69 | Molecular Weight (Monoisotopic): 519.3097 | AlogP: 5.33 | #Rotatable Bonds: 15 |
| 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: 12.27 | CX Basic pKa: | CX LogP: 6.58 | CX LogD: 6.58 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.24 | Np Likeness Score: -0.46 |
References
| 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
Source(1):