| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA558714
Max Phase: Preclinical
Molecular Formula: C20H29N3O3S
Molecular Weight: 391.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C(Sc1nnc(COc2ccc(CC)cc2)n1CC)C(C)C
Standard InChI: InChI=1S/C20H29N3O3S/c1-6-15-9-11-16(12-10-15)26-13-17-21-22-20(23(17)7-2)27-18(14(4)5)19(24)25-8-3/h9-12,14,18H,6-8,13H2,1-5H3
Standard InChI Key: RNCJWHBQJOYSEG-UHFFFAOYSA-N
Associated Targets(Human)
Carboxypeptidase B 100 Activities
Associated Targets(non-human)
Carboxypeptidase B 26 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Carboxypeptidase A1 174 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 391.54 | Molecular Weight (Monoisotopic): 391.1930 | AlogP: 4.12 | #Rotatable Bonds: 10 |
| Polar Surface Area: 66.24 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.81 | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -1.88 |
References
| 1. Fernández D, Avilés FX, Vendrell J.. (2009) A new type of five-membered heterocyclic inhibitors of basic metallocarboxypeptidases., 44 (8): [PMID:19386397] [10.1016/j.ejmech.2009.03.034] |
Source
Source(1):