Mrv1652310211601342D          

 57 63  0  0  1  0            999 V2000
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   -8.0465   -2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3409   -4.9355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 56 57  1  0  0  0  0
 52 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12678

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1(CCNCC1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](CC1=CSC2=CC=CC=C12)NC(=O)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C43H50N8O5S/c44-42(56)43(16-20-46-21-17-43)51-41(55)34(22-27-8-2-1-3-9-27)49-39(53)35(23-29-25-47-33-12-6-4-10-31(29)33)50-40(54)36(48-38(52)28-14-18-45-19-15-28)24-30-26-57-37-13-7-5-11-32(30)37/h1-13,25-26,28,34-36,45-47H,14-24H2,(H2,44,56)(H,48,52)(H,49,53)(H,50,54)(H,51,55)/t34-,35+,36+/m0/s1

> <INCHI_KEY>
KUBPNVYPKPWGRJ-LIVOIKKVSA-N

> <FORMULA>
C43H50N8O5S

> <MOLECULAR_WEIGHT>
790.98

> <EXACT_MASS>
790.362487916

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
84.58243002754708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2S)-2-[(2R)-2-[(2R)-3-(1-benzothiophen-3-yl)-2-[(piperidin-4-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido]-3-phenylpropanamido]piperidine-4-carboxamide

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.174120558999998

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.423737833918665

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.849233504808492

> <JCHEM_PKA_STRONGEST_BASIC>
10.313905468116582

> <JCHEM_POLAR_SURFACE_AREA>
199.33999999999997

> <JCHEM_REFRACTIVITY>
218.07299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-[(2R)-2-[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidin-4-ylformamido)propanamido]-3-(1H-indol-3-yl)propanamido]-3-phenylpropanamido]piperidine-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12678

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Relamorelin

> <SYNONYMS>
Relamorelin

$$$$