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ID: ALA134024
Max Phase: Preclinical
Molecular Formula: C38H42N4O5
Molecular Weight: 634.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C(=O)OC(=O)C(C)(C)C(NC(=O)c1ccc(C#N)cc1)C1CC=CCC1)C(NC(=O)c1ccc(C#N)cc1)C1CC=CCC1
Standard InChI: InChI=1S/C38H42N4O5/c1-37(2,31(27-11-7-5-8-12-27)41-33(43)29-19-15-25(23-39)16-20-29)35(45)47-36(46)38(3,4)32(28-13-9-6-10-14-28)42-34(44)30-21-17-26(24-40)18-22-30/h5-7,9,15-22,27-28,31-32H,8,10-14H2,1-4H3,(H,41,43)(H,42,44)
Standard InChI Key: QMMNPJKVOZYGDW-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: 634.78 | Molecular Weight (Monoisotopic): 634.3155 | AlogP: 6.16 | #Rotatable Bonds: 10 |
| Polar Surface Area: 149.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.19 | CX LogD: 7.19 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.18 | Np Likeness Score: -0.22 |
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):