Drug Information
| General Information | ||||||
|---|---|---|---|---|---|---|
| Drug ID |
DR01358
|
|||||
| Drug Name |
Niguldipine
|
|||||
| Synonyms |
NIGULDIPINE; S(+)-niguldipine; UNII-Z81N45O25Z; S(+)-Niguldipine hydrochloride; 113165-32-5; Z81N45O25Z; (+)-NIGULDIPINE; Niguldipine [INN]; niguldipine[inn]; (S)-Niguldipine; Tocris-1123; Tocris-1124; AC1Q1ZUF; AC1L1TKT; S(+)-1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(4,4-diphenyl-1-piperidinyl)-propyl methyl ester hydrochloride; GTPL487; SCHEMBL245992; CHEMBL41929; CHEMBL405355; DTXSID60274008; CHEBI:103931; MFCD00873564; BDBM50034683; BDBM50453799; ZINC100001967; DB09239; NCGC00025015-01
|
|||||
| Drug Type |
Small molecular drug
|
|||||
| Indication | Discovery agent [ICD11:N.A.] | Terminated | [1] | |||
| Structure |
|
 |
||||
| 3D MOL | 2D MOL | |||||
| Formula |
C36H39N3O6
|
|||||
| Canonical SMILES |
CC1=C(C(C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC
|
|||||
| InChI |
InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3
|
|||||
| InChIKey |
SVJMLYUFVDMUHP-UHFFFAOYSA-N
|
|||||
| CAS Number |
CAS 102993-22-6
|
|||||
| Pharmaceutical Properties | Molecular Weight | 609.7 | Topological Polar Surface Area | 114 | ||
| Heavy Atom Count | 45 | Rotatable Bond Count | 11 | |||
| Hydrogen Bond Donor Count | 1 | Hydrogen Bond Acceptor Count | 8 | |||
| XLogP |
6.8
|
|||||
| PubChem CID | ||||||
| PubChem SID | ||||||
| ChEBI ID |
CHEBI:7572
|
|||||
| TTD Drug ID | ||||||
| DT(s) Transporting This Drug | P-GP | Transporter Info | P-glycoprotein 1 | Substrate | [2] | |
| References | ||||||
| 1 | Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002398) | |||||
| 2 | Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions. Pharm Res. 2013 Apr;30(4):996-1007. | |||||
If you find any error in data or bug in web service, please kindly report it to Dr. Li and Dr. Fu.