Mrv2304 09152314472D          

 60 64  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB18252

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](N)C(=O)N[C@H](CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H55N9O6/c1-27(47)41(56)52-38(24-30-19-20-31-14-6-7-15-32(31)22-30)43(58)50-28(2)42(57)53-39(25-33-26-49-35-17-9-8-16-34(33)35)45(60)54-37(23-29-12-4-3-5-13-29)44(59)51-36(40(48)55)18-10-11-21-46/h3-9,12-17,19-20,22,26-28,36-39,49H,10-11,18,21,23-25,46-47H2,1-2H3,(H2,48,55)(H,50,58)(H,51,59)(H,52,56)(H,53,57)(H,54,60)/t27-,28+,36+,37-,38-,39+/m1/s1

> <INCHI_KEY>
HRNLPPBUBKMZMT-RDRUQFPZSA-N

> <FORMULA>
C45H55N9O6

> <MOLECULAR_WEIGHT>
817.992

> <EXACT_MASS>
817.427530527

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.4917581172402485

> <JCHEM_AVERAGE_POLARIZABILITY>
86.57359417514711

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-aminopropanamido]-3-(naphthalen-2-yl)propanamido]propanamido]-3-(1H-indol-3-yl)propanamido]-3-phenylpropanamido]hexanamide

> <JCHEM_LOGP>
1.857068249333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.48375197885708

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.04530722810423

> <JCHEM_PKA_STRONGEST_BASIC>
10.201790388223737

> <JCHEM_POLAR_SURFACE_AREA>
256.42

> <JCHEM_REFRACTIVITY>
227.5124

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
pralmorelin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18252

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pralmorelin

> <SYNONYMS>
D-ala-3-(2-naphthyl)-d-ala-ala-trp-d-phe-lys-nh2; D-alanyl-3-(2-naphthyl)-d-alanyl-l-alanyl-l-tryptophyl-d-phenylalanyl-l-lysinamide; Growth hormone-releasing peptide 2; L-lysinamide, d-alanyl-3-(2-naphthalenyl)-d-alanyl-l-alanyl-l-tryptophyl-d-phenylalanyl-

> <SALTS>
Pralmorelin hydrochloride

$$$$