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ID: ALA536972
Max Phase: Preclinical
Molecular Formula: C30H29Cl3F2N4O4
Molecular Weight: 617.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCCCC[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Standard InChI: InChI=1S/C30H28Cl2F2N4O4.ClH/c31-22-10-6-19(15-23(22)32)12-14-41-21-8-4-18(5-9-21)16-27-37-29(38-42-27)28(39)26(3-1-2-13-35)36-30(40)20-7-11-24(33)25(34)17-20;/h4-11,15,17,26H,1-3,12-14,16,35H2,(H,36,40);1H/t26-;/m0./s1
Standard InChI Key: OQXHDVFOGPLGCK-SNYZSRNZSA-N
Associated Targets(Human)
Coagulation factor XI 1733 Activities
Coagulation factor IX 922 Activities
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Coagulation factor X 9693 Activities
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Coagulation factor VII 948 Activities
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Tryptase beta-1 295 Activities
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Cathepsin G 2304 Activities
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Granzyme K 19 Activities
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Urokinase-type plasminogen activator 2016 Activities
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Chymase 726 Activities
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Beta-chymotrypsin 261 Activities
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Vitamin K-dependent protein C 491 Activities
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Plasma kallikrein 2047 Activities
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Plasminogen 2339 Activities
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Thrombin 11687 Activities
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Trypsin 2137 Activities
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Associated Targets(non-human)
Tryptase alpha/beta-1 3 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: 617.48 | Molecular Weight (Monoisotopic): 616.1456 | AlogP: 5.98 | #Rotatable Bonds: 14 |
| Polar Surface Area: 120.34 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.01 | CX LogP: 6.25 | CX LogD: 3.74 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.13 | Np Likeness Score: -1.08 |
References
| 1. Palmer JT, Rydzewski RM, Mendonca RV, Sperandio D, Spencer JR, Hirschbein BL, Lohman J, Beltman J, Nguyen M, Liu L.. (2006) Design and synthesis of selective keto-1,2,4-oxadiazole-based tryptase inhibitors., 16 (13): [PMID:16644215] [10.1016/j.bmcl.2006.04.013] |
Source
Source(1):