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ID: ALA1160435
Max Phase: Preclinical
Molecular Formula: C37H35N4O6P
Molecular Weight: 662.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(C(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
Standard InChI: InChI=1S/C37H35N4O6P/c38-34(39)29-21-23-30(24-22-29)36(48(44,46-31-17-9-3-10-18-31)47-32-19-11-4-12-20-32)41-35(42)33(25-27-13-5-1-6-14-27)40-37(43)45-26-28-15-7-2-8-16-28/h1-24,33,36H,25-26H2,(H3,38,39)(H,40,43)(H,41,42)/t33-,36?/m0/s1
Standard InChI Key: ROBIIVMOXBYSCB-LUEXLKCISA-N
Associated Targets(Human)
Granzyme A 67 Activities
Tryptase 330 Activities
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Associated Targets(non-human)
Granzyme A 13 Activities
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Granzyme K 36 Activities
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Trypsin I 1205 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: 662.68 | Molecular Weight (Monoisotopic): 662.2294 | AlogP: 6.97 | #Rotatable Bonds: 14 |
| Polar Surface Area: 152.83 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.81 | CX Basic pKa: 11.22 | CX LogP: 6.25 | CX LogD: 4.36 |
| Aromatic Rings: 5 | Heavy Atoms: 48 | QED Weighted: 0.06 | Np Likeness Score: -0.19 |
References
| 1. Jackson DS, Fraser SA, Ni LM, Kam CM, Winkler U, Johnson DA, Froelich CJ, Hudig D, Powers JC.. (1998) Synthesis and evaluation of diphenyl phosphonate esters as inhibitors of the trypsin-like granzymes A and K and mast cell tryptase., 41 (13): [PMID:9632362] [10.1021/jm970543s] |
Source
Source(1):