PREDNIMUSTINE

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN Prodrug
ATC: L01AA08
UNII: 9403SIO2S8

Structure
InChI Key HFVNWDWLWUCIHC-GUPDPFMOSA-N
Smile C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1
InChI
InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28-,29-,32+,33-,34-,35-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H45Cl2NO6
Molecular Weight 646.65
AlogP 5.42
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 104.14
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 44.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Lymphoma 2 D008223 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 29069-24-7
ChEBI 82524
ChEMBL CHEMBL2103751
DrugBank DB12832
DrugCentral 2244
EPA CompTox DTXSID4021183
FDA SRS 9403SIO2S8
KEGG C19512
PubChem 34457
SureChEMBL SCHEMBL8246
ZINC ZINC000004214173
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