| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA558059
Max Phase: Preclinical
Molecular Formula: C23H27N5O2S
Molecular Weight: 437.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1Cn1c(SCC(=O)N2CCC(C)CC2)nnc1-c1ccncc1
Standard InChI: InChI=1S/C23H27N5O2S/c1-17-9-13-27(14-10-17)21(29)16-31-23-26-25-22(18-7-11-24-12-8-18)28(23)15-19-5-3-4-6-20(19)30-2/h3-8,11-12,17H,9-10,13-16H2,1-2H3
Standard InChI Key: FXRKUTVCFQIOQW-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: 437.57 | Molecular Weight (Monoisotopic): 437.1885 | AlogP: 3.75 | #Rotatable Bonds: 7 |
| Polar Surface Area: 73.14 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.80 | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -2.10 |
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):