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ID: ALA2426452
Max Phase: Preclinical
Molecular Formula: C31H42N2O10S2
Molecular Weight: 666.82
Molecule Type: Small molecule
Associated Items:
ID: ALA2426452
Max Phase: Preclinical
Molecular Formula: C31H42N2O10S2
Molecular Weight: 666.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CS(=O)(=O)C[C@@H]3O[C@H]4OCC[C@H]4[C@@H]32)cc1
Standard InChI: InChI=1S/C31H42N2O10S2/c1-20(2)16-33(45(38,39)23-11-9-22(40-3)10-12-23)17-26(34)25(15-21-7-5-4-6-8-21)32-31(35)43-28-19-44(36,37)18-27-29(28)24-13-14-41-30(24)42-27/h4-12,20,24-30,34H,13-19H2,1-3H3,(H,32,35)/t24-,25-,26+,27-,28+,29-,30+/m0/s1
Standard InChI Key: FMYDZFIJZAZYCA-PEIQIHAMSA-N
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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 |
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Molecular Weight: 666.82 | Molecular Weight (Monoisotopic): 666.2281 | AlogP: 2.21 | #Rotatable Bonds: 12 |
Polar Surface Area: 157.77 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 13.38 | CX Basic pKa: | CX LogP: 2.05 | CX LogD: 2.05 |
Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.34 | Np Likeness Score: -0.18 |
1. Ghosh AK, Parham GL, Martyr CD, Nyalapatla PR, Osswald HL, Agniswamy J, Wang YF, Amano M, Weber IT, Mitsuya H.. (2013) Highly potent HIV-1 protease inhibitors with novel tricyclic P2 ligands: design, synthesis, and protein-ligand X-ray studies., 56 (17): [PMID:23947685] [10.1021/jm400768f] |
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