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Compound Detail

CHEMBL71961

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CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N[C@H](C)NC(=O)OCc2ccccc2)C(C)C)Cc2ccc(cc2)OCCCNC1=O

Basic Information

ChEMBL ID CHEMBL71961
Phase Preclinical
Structure Type MOL
InChI Key YIXPSMLMQRKUFI-PKQOSAAKSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

772.9
MW (Da)
2.73
ALogP
9
HBA
7
HBD
196.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H56N6O8
MW 772.94
Aromatic Rings 3
Heavy Atoms 56
NP-Likeness 0.67

Literature References

PubMed DOI Target Context # Activities
11206463 10.1016/s0960-894x(00)00641-7 Human immunodeficiency virus type 1 protease 9
11206463 10.1016/s0960-894x(00)00641-7 Feline immunodeficiency virus 1

Data from ChEMBL 36 via Core Engine