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ID: ALA5280093
Max Phase: Preclinical
Molecular Formula: C31H44N4O8S
Molecular Weight: 632.78
Associated Items:
ID: ALA5280093
Max Phase: Preclinical
Molecular Formula: C31H44N4O8S
Molecular Weight: 632.78
Associated Items:
Canonical SMILES: CCNCC(=O)Nc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
Standard InChI: InChI=1S/C31H44N4O8S/c1-4-32-17-29(37)33-23-10-12-24(13-11-23)44(39,40)35(18-21(2)3)19-27(36)26(16-22-8-6-5-7-9-22)34-31(38)43-28-20-42-30-25(28)14-15-41-30/h5-13,21,25-28,30,32,36H,4,14-20H2,1-3H3,(H,33,37)(H,34,38)/t25-,26-,27+,28-,30+/m0/s1
Standard InChI Key: XLYZQEAPEXHPCH-NEOPOEGOSA-N
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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: 632.78 | Molecular Weight (Monoisotopic): 632.2880 | AlogP: 2.34 | #Rotatable Bonds: 15 |
Polar Surface Area: 155.53 | Molecular Species: BASE | HBA: 9 | HBD: 4 |
#RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 12.67 | CX Basic pKa: 8.52 | CX LogP: 2.75 | CX LogD: 1.60 |
Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.23 | Np Likeness Score: -0.25 |
1. Ghosh AK, Shahabi D, Kipfmiller M, Ghosh AK, Johnson M, Wang YF, Agniswamy J, Amano M, Weber IT, Mitsuya H.. (2023) Evaluation of darunavir-derived HIV-1 protease inhibitors incorporating P2' amide-derivatives: Synthesis, biological evaluation and structural studies., 83 [PMID:36738797] [10.1016/j.bmcl.2023.129168] |
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