Drug Information
| General Information | ||||||
|---|---|---|---|---|---|---|
| Drug ID |
DR01427
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| Drug Name |
Calphostin C
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| Synonyms |
calphostin C; CHEMBL460433; UNII-I271P23G24; I271P23G24; CHEMBL1256495; Ucn 1028 C; UCN 1028C; BSPBio_001520; GTPL5156; SCHEMBL15185703; HSDB 7592; SRJYZPCBWDVSGO-NHCUHLMSSA-N; HMS1989L22; HMS3402L22; HMS1791L22; BDBM213748; Carbonic acid, 2-(12-(2-(benzoyloxy)propyl)-3,10-dihydro-4,9-dihydroxy-2,6,7,11-tetramethoxy-3,10-dioxo-1-perylenyl)-1-methylethyl 4-hydroxyphenyl ester; Carbonic acid, (1R)-2-(12-((2R)-2-(benzoyloxy)propyl)-3,10-dihydro-4,9-dihydroxy-2,6,7,11-tetramethoxy-3,10-dioxo-1-perylenyl)-1-methylethyl 4-hydroxy
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| Drug Type |
Small molecular drug
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| Indication | Discovery agent [ICD11:N.A.] | Terminated | [1] | |||
| Structure |
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| 3D MOL | 2D MOL | |||||
| Formula |
C44H38O14
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| Canonical SMILES |
CC(CC1=C2C3=C(C(=C(C4=C3C(=C5C2=C(C(=O)C=C5OC)C(=C1OC)O)C(=CC4=O)OC)O)OC)CC(C)OC(=O)OC6=CC=C(C=C6)O)OC(=O)C7=CC=CC=C7
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| InChI |
InChI=1S/C44H38O14/c1-20(56-43(50)22-10-8-7-9-11-22)16-25-31-32-26(17-21(2)57-44(51)58-24-14-12-23(45)13-15-24)42(55-6)40(49)34-28(47)19-30(53-4)36(38(32)34)35-29(52-3)18-27(46)33(37(31)35)39(48)41(25)54-5/h7-15,18-21,45,48-49H,16-17H2,1-6H3
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| InChIKey |
LSUTUUOITDQYNO-UHFFFAOYSA-N
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| Pharmaceutical Properties | Molecular Weight | 790.8 | Topological Polar Surface Area | 194 | ||
| Heavy Atom Count | 58 | Rotatable Bond Count | 15 | |||
| Hydrogen Bond Donor Count | 3 | Hydrogen Bond Acceptor Count | 14 | |||
| XLogP |
8.6
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| PubChem CID | ||||||
| PubChem SID | ||||||
| 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 800004175) | |||||
| 2 | Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions. Pharm Res. 2013 Apr;30(4):996-1007. | |||||
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