Mrv1909 01302015152D          

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M  END
> <DATABASE_ID>
DB12865

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](C)NC(=O)[C@@H](CSSC[C@H](N)C(O)=O)NC(C)=O)C(=O)N[C@H](CCCNC(N)=N)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H73N21O10S2/c1-18(28(62)56-22(27(40)61)8-4-12-49-35(41)42)53-30(64)23(9-5-13-50-36(43)44)58-32(66)25(11-7-15-52-38(47)48)59-31(65)24(10-6-14-51-37(45)46)57-29(63)19(2)54-33(67)26(55-20(3)60)17-71-70-16-21(39)34(68)69/h18-19,21-26H,4-17,39H2,1-3H3,(H2,40,61)(H,53,64)(H,54,67)(H,55,60)(H,56,62)(H,57,63)(H,58,66)(H,59,65)(H,68,69)(H4,41,42,49)(H4,43,44,50)(H4,45,46,51)(H4,47,48,52)/t18-,19-,21+,22-,23-,24-,25-,26-/m1/s1

> <INCHI_KEY>
ANIAZGVDEUQPRI-ZJQCGQFWSA-N

> <FORMULA>
C38H73N21O10S2

> <MOLECULAR_WEIGHT>
1048.26

> <EXACT_MASS>
1047.529069983

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.9907740847277364

> <JCHEM_AVERAGE_POLARIZABILITY>
108.23004763531759

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-{[(2S)-2-{[(1R)-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-1-{[(1R)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}ethyl]carbamoyl}-2-acetamidoethyl]disulfanyl}propanoic acid

> <ALOGPS_LOGP>
-3.35

> <JCHEM_LOGP>
-11.436233233227105

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
4

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.338836015920784

> <JCHEM_PKA_STRONGEST_BASIC>
12.56791291965334

> <JCHEM_POLAR_SURFACE_AREA>
557.7099999999997

> <JCHEM_REFRACTIVITY>
303.6254000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gabexate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12865

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Etelcalcetide

> <SYNONYMS>
Etelcalcetida; Etelcalcetide; ételcalcétide; Etelcalcetidum; Velcalcetide

> <PRODUCTS>
Parsabiv

> <SALTS>
Etelcalcetide hydrochloride

$$$$