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ID: ALA131704
Max Phase: Preclinical
Molecular Formula: C30H40N2O5
Molecular Weight: 508.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCC)NC(=O)c1ccccc1
Standard InChI: InChI=1S/C30H40N2O5/c1-7-15-23(31-25(33)21-17-11-9-12-18-21)29(3,4)27(35)37-28(36)30(5,6)24(16-8-2)32-26(34)22-19-13-10-14-20-22/h9-14,17-20,23-24H,7-8,15-16H2,1-6H3,(H,31,33)(H,32,34)
Standard InChI Key: HPGZOBMWVCIJEN-UHFFFAOYSA-N
Associated Targets(Human)
CMA1 Tchem Chymase (726 Activities)
CTRB1 Tchem Beta-chymotrypsin (261 Activities)
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CTSG Tchem Cathepsin G (2304 Activities)
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PRSS1 Tclin Trypsin I (2306 Activities)
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Associated Targets(non-human)
CELA2A Elastase 2A (403 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: 508.66 | Molecular Weight (Monoisotopic): 508.2937 | AlogP: 5.31 | #Rotatable Bonds: 12 |
| Polar Surface Area: 101.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.62 | CX LogD: 6.62 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.30 | Np Likeness Score: -0.11 |
References
| 1. Iijima K, Katada J, Hayashi Y.. (1999) Symmetrical anhydride-type serine protease inhibitors: structure-activity relationship studies of human chymase inhibitors., 9 (3): [PMID:10091694] [10.1016/s0960-894x(99)00012-8] |
Source
Source(1):