Mrv1902 02261921262D          

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M  END
> <DATABASE_ID>
DB06176

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C=C1/NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1

> <INCHI_KEY>
OHRURASPPZQGQM-GCCNXGTGSA-N

> <FORMULA>
C24H36N4O6S2

> <MOLECULAR_WEIGHT>
540.69

> <EXACT_MASS>
540.207627243

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.550495239707914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,7Z,10S,16E,21R)-7-ethylidene-4,21-bis(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.0779514013333338

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.220914134505366

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.671197662764742

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5421080622553134

> <JCHEM_POLAR_SURFACE_AREA>
142.7

> <JCHEM_REFRACTIVITY>
142.08559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
romidepsin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06176

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Romidepsin

> <SYNONYMS>
Romidepsin; Romidepsina; Romidepsine; Romidepsinum

> <PRODUCTS>
Istodax; Romidepsin

> <INTERNATIONAL_BRANDS>
Chromadax; Istodax

$$$$