BI 224436

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 99A996378Y

Structure
InChI Key MIXIIJCBELCMCZ-VWLOTQADSA-N
Smile 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

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 23000-23000 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
HIV Infections 1 D015658 ClinicalTrials

Related Entries

Scaffolds

Cross References

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