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ID: ALA424453
Max Phase: Preclinical
Molecular Formula: C34H48N2O5
Molecular Weight: 564.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCCC)NC(=O)c1ccccc1
Standard InChI: InChI=1S/C34H48N2O5/c1-7-9-13-23-27(35-29(37)25-19-15-11-16-20-25)33(3,4)31(39)41-32(40)34(5,6)28(24-14-10-8-2)36-30(38)26-21-17-12-18-22-26/h11-12,15-22,27-28H,7-10,13-14,23-24H2,1-6H3,(H,35,37)(H,36,38)
Standard InChI Key: WYMWGQYFGRDOEW-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: 564.77 | Molecular Weight (Monoisotopic): 564.3563 | AlogP: 6.87 | #Rotatable Bonds: 16 |
| 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: 8.40 | CX LogD: 8.40 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.13 | Np Likeness Score: -0.03 |
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):