ID: ALA214315
Chembl Id: CHEMBL214315
PubChem CID: 44414236
Max Phase: Preclinical
Molecular Formula: C22H24N4O4
Molecular Weight: 408.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccccc2)n1
Standard InChI: InChI=1S/C22H24N4O4/c23-13-7-12-18(24-22(28)29-15-17-10-5-2-6-11-17)20(27)21-25-19(30-26-21)14-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15,23H2,(H,24,28)/t18-/m0/s1
Standard InChI Key: XKLNZLFHJUGPKG-SFHVURJKSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 408.46 | Molecular Weight (Monoisotopic): 408.1798 | AlogP: 2.88 | #Rotatable Bonds: 10 |
| Polar Surface Area: 120.34 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.95 | CX Basic pKa: 9.70 | CX LogP: 3.20 | CX LogD: 0.95 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -0.50 |
| 1. Sperandio D, Tai VW, Lohman J, Hirschbein B, Mendonca R, Lee CS, Spencer JR, Janc J, Nguyen M, Beltman J, Sprengeler P, Scheerens H, Lin T, Liu L, Gadre A, Kellogg A, Green MJ, McGrath ME.. (2006) Novel, potent, selective, and orally bioavailable human betaII-tryptase inhibitors., 16 (15): [PMID:16725321] [10.1016/j.bmcl.2006.04.088] |
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