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ID: ALA539088
Max Phase: Preclinical
Molecular Formula: C30H30Cl3FN4O4
Molecular Weight: 599.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Standard InChI: InChI=1S/C30H29Cl2FN4O4.ClH/c31-24-13-6-20(17-25(24)32)14-16-40-23-11-4-19(5-12-23)18-27-36-29(37-41-27)28(38)26(3-1-2-15-34)35-30(39)21-7-9-22(33)10-8-21;/h4-13,17,26H,1-3,14-16,18,34H2,(H,35,39);1H/t26-;/m0./s1
Standard InChI Key: MDNFGYZWOYCKLC-SNYZSRNZSA-N
Associated Targets(Human)
Tryptase beta-1 295 Activities
Trypsin 2137 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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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: 599.49 | Molecular Weight (Monoisotopic): 598.1550 | AlogP: 5.84 | #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: 6.10 | CX LogD: 3.59 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.14 | Np Likeness Score: -0.91 |
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):