Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 4H9X9HO87K

Structure

InChI Key QTBYVAZRKWOIDU-FUHWJXTLSA-N
Smile CCOC(=O)O[C@@H](C)n1nnnc1-c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2F)cnn1C
InChI
InChI=1S/C27H29ClFN9O4/c1-4-41-27(40)42-16(2)38-25(33-34-35-38)23-20(15-32-36(23)3)19-10-9-17(13-22(19)29)26(39)37(18-7-5-11-30-14-18)24-21(28)8-6-12-31-24/h6,8-10,12-13,15-16,18,30H,4-5,7,11,14H2,1-3H3/t16-,18+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H29ClFN9O4
Molecular Weight 598.04
AlogP 4.02
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 142.18
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 42.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hypercholesterolemia 1 D006937 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 1900686-46-5
ChEMBL CHEMBL4227721
DrugBank DB14862
FDA SRS 4H9X9HO87K
PubChem 121276853
SureChEMBL SCHEMBL17679145