Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5288196
Max Phase: Preclinical
Molecular Formula: C32H39N5O5
Molecular Weight: 573.69
Associated Items:
ID: ALA5288196
Max Phase: Preclinical
Molecular Formula: C32H39N5O5
Molecular Weight: 573.69
Associated Items:
Canonical SMILES: CCCC[C@@H](C(=O)Nc1ccc2c(C)c(CC(=O)O)c(=O)oc2c1)n1cc([C@@](C)(NCc2ccccc2)C(C)C)nn1
Standard InChI: InChI=1S/C32H39N5O5/c1-6-7-13-26(37-19-28(35-36-37)32(5,20(2)3)33-18-22-11-9-8-10-12-22)30(40)34-23-14-15-24-21(4)25(17-29(38)39)31(41)42-27(24)16-23/h8-12,14-16,19-20,26,33H,6-7,13,17-18H2,1-5H3,(H,34,40)(H,38,39)/t26-,32-/m0/s1
Standard InChI Key: NIKSAQBGMZFSRV-IEWVHIKDSA-N
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: | 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 |
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Molecular Weight: 573.69 | Molecular Weight (Monoisotopic): 573.2951 | AlogP: 5.35 | #Rotatable Bonds: 13 |
Polar Surface Area: 139.35 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
#RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 3.37 | CX Basic pKa: 7.46 | CX LogP: 3.32 | CX LogD: 3.09 |
Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.18 | Np Likeness Score: -0.77 |
1. Rocha DA, Silva EB, Fortes IS, Lopes MS, Ferreira RS, Andrade SF.. (2018) Synthesis and structure-activity relationship studies of cruzain and rhodesain inhibitors., 157 [PMID:30282318] [10.1016/j.ejmech.2018.08.079] |
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