SEMAPIMOD

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Synonyms
Status
Molecule Category Free-form
UNII 9SGW2H1K8P

Structure

InChI Key PWDYHMBTPGXCSN-VCBMUGGBSA-N
Smiles 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

Mechanism of Action Action Reference
MAP kinase p38 alpha inhibitor INHIBITOR PubMed Wikipedia

Target Conservation

Protein: MAP kinase p38 alpha
Description: Mitogen-activated protein kinase 14
Organism : Homo sapiens
Q16539 ENSG00000112062

Cross References

Resources Reference
ChEMBL CHEMBL2107779
DrugBank DB12094
FDA SRS 9SGW2H1K8P
Guide to Pharmacology 9211
PubChem 5745214
SureChEMBL SCHEMBL18758868
ZINC ZINC000072266997
CONTENTS