BI 224436

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Synonyms
Status
Molecule Category Free-form
UNII 99A996378Y

Structure

InChI Key MIXIIJCBELCMCZ-VWLOTQADSA-N
Smiles Cc1nc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChI
InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H26N2O4
Molecular Weight 442.52
AlogP 5.63
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 81.54
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 33.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
11-56.3 71 - - -

Cross References

Resources Reference
ChEMBL CHEMBL3259907
FDA SRS 99A996378Y
PDB L3D
SureChEMBL SCHEMBL12987894
ZINC ZINC000169335815
CONTENTS