SEMAPIMOD

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 9SGW2H1K8P

Structure
InChI Key PWDYHMBTPGXCSN-VCBMUGGBSA-N
Smile C/C(=N\NC(=N)N)c1cc(NC(=O)CCCCCCCCC(=O)Nc2cc(/C(C)=N/NC(=N)N)cc(/C(C)=N/NC(=N)N)c2)cc(/C(C)=N/NC(=N)N)c1
InChI
InChI=1S/C34H52N18O2/c1-19(45-49-31(35)36)23-13-24(20(2)46-50-32(37)38)16-27(15-23)43-29(53)11-9-7-5-6-8-10-12-30(54)44-28-17-25(21(3)47-51-33(39)40)14-26(18-28)22(4)48-52-34(41)42/h13-18H,5-12H2,1-4H3,(H,43,53)(H,44,54)(H4,35,36,49)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)/b45-19+,46-20+,47-21+,48-22+

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H52N18O2
Molecular Weight 744.91
AlogP 2.21
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 14.0
Number of Rotational Bond 19.0
Polar Surface Area 355.24
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 54.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR MAP kinase p38 alpha inhibitor PubMed Wikipedia
Primary Target
heat shock protein 90 beta family member 1

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Crohn Disease 2 D003424 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 352513-83-8
ChEMBL CHEMBL2107779
DrugBank DB12094
FDA SRS 9SGW2H1K8P
Guide to Pharmacology 9211
PubChem 5745214
SureChEMBL SCHEMBL18758868
ZINC ZINC000072266997
CONTENTS