L 756423

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 862SGU1BRL

Structure
InChI Key AOMZDQMIOCTPQP-QHQMVRJISA-N
Smile CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChI
InChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,33+,34-,36+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H48N4O5
Molecular Weight 652.84
AlogP 4.22
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 118.28
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 48.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A2A subfamily
- 0 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
HIV Infections 2 D015658 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1233940
FDA SRS 862SGU1BRL
PDB L75
ZINC ZINC000024447427
CONTENTS