944476-53-3
Chemical Structure
KNI-10033
- CAS No.: 944476-53-3
- Formula:C40H45N5O7S2
- Molecular Weight:771.94
IUPAC Name: (R)-N-((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-((2S,3S)-2-hydroxy-3-((R)-2-(2-(isoquinolin-5-yloxy)acetamido)-3-(methylthio)propanamido)-4-phenylbutanoyl)-5,5-dimethylthiazolidine-4-carboxamide
InChIKey: NLPSIHQYIUXYOW-SHJYOGRKSA-N
SMILES: O=C([C@H]1N(CSC1(C)C)C([C@@H](O)[C@@H](NC([C@H](CSC)NC(COC2=CC=CC3=C2C=CN=C3)=O)=O)CC4=CC=CC=C4)=O)N[C@H]5C6=CC=CC=C6C[C@H]5O
Biological Activity: KNI-10033 is a HIV-1 protease inhibitor with a Kd value of 13 pM for both wild-type and pseudo-wild-type human HIV-1 protease. KNI-10033 can be used in studies related to HIV infection and acquired immunodeficiency syndrome (AIDS)[1][2][3][4][5].
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KNI-10033 | KNI-10033 is a HIV-1 protease inhibitor with a Kd value of 13 pM for both wild-type and pseudo-wild-type human HIV-1 protease. KNI-10033 can be used in studies related to HIV infection and acquired immunodeficiency syndrome (AIDS). | |||||||||||||||||||||
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References
- [1]. Freire E, et al. Do enthalpy and entropy distinguish first in class from best in class?. Drug discovery today. 2008 Oct;13(19-20):869-74.
- [2]. Edwards AA, et al. Altered enthalpy-entropy compensation in picomolar transition state analogues of human purine nucleoside phosphorylase. Biochemistry. 2009 Jun 16;48(23):5226-38.
- [3]. Kar P, et al. Importance of polar solvation and configurational entropy for design of antiretroviral drugs targeting HIV-1 protease. The journal of physical chemistry. B. 2013 May 16;117(19):5793-805.
- [4]. Lafont V, et al. Compensating enthalpic and entropic changes hinder binding affinity optimization. Chemical biology & drug design. 2007 Jun;69(6):413-22.
- [5]. Scott DJ, et al. Extreme enthalpy‒entropy compensation in the dimerization of small solutes in aqueous solution. European biophysics journal : EBJ. 2024 Nov;53(7-8):373-384.
