NCX 1000

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

Structure
InChI Key RISQVQFWBQSZQE-OBOLPPCUSA-N
Smile COc1ccc(/C=C/C(=O)OCCCCO[N+](=O)[O-])cc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI
InChI=1S/C38H55NO10/c1-24(28-10-11-29-36-30(16-18-38(28,29)3)37(2)17-15-27(40)22-26(37)23-31(36)41)7-13-35(43)49-33-21-25(8-12-32(33)46-4)9-14-34(42)47-19-5-6-20-48-39(44)45/h8-9,12,14,21,24,26-31,36,40-41H,5-7,10-11,13,15-20,22-23H2,1-4H3/b14-9+/t24-,26+,27-,28-,29+,30+,31+,36+,37+,38-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H55NO10
Molecular Weight 685.86
AlogP 6.55
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 154.66
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 49.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hypertension, Portal 2 D006975 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL396290
ZINC ZINC000049785992
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