NEPADUTANT

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: XW59TYL1XH

Structure
InChI Key NGCNKEZHGRXHNL-WVWQGFTISA-N
Smile CC(=O)N[C@H]1[C@H](NC(=O)C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CNC(=O)C[C@H](NC2=O)C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)N[C@@H](Cc2ccccc2)C(=O)N3)O[C@H](CO)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C45H58N10O13/c1-21(2)13-27-39(62)53-31(17-35(59)55-45-36(48-22(3)57)38(61)37(60)33(20-56)68-45)43(66)52-30-16-34(58)47-19-32(44(67)49-27)54-40(63)28(14-23-9-5-4-6-10-23)50-41(64)29(51-42(30)65)15-24-18-46-26-12-8-7-11-25(24)26/h4-12,18,21,27-33,36-38,45-46,56,60-61H,13-17,19-20H2,1-3H3,(H,47,58)(H,48,57)(H,49,67)(H,50,64)(H,51,65)(H,52,66)(H,53,62)(H,54,63)(H,55,59)/t27-,28-,29-,30-,31-,32-,33+,36+,37+,38+,45+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H58N10O13
Molecular Weight 947.02
AlogP -4.11
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 13.0
Number of Rotational Bond 11.0
Polar Surface Area 347.61
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 68.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Abdominal Pain 2 D015746 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 183747-35-5
ChEMBL CHEMBL1908318
DrugBank DB12538
FDA SRS XW59TYL1XH
Guide to Pharmacology 2123
PubChem 9876321
ZINC ZINC000169676912
CONTENTS