Mrv1572004111614332D          

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M  END
> <DATABASE_ID>
DB00183

> <DATABASE_NAME>
drugbank

> <SMILES>
CSCC[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1

> <INCHI_KEY>
NEYNJQRKHLUJRU-DZUOILHNSA-N

> <FORMULA>
C37H49N7O9S

> <MOLECULAR_WEIGHT>
767.9

> <EXACT_MASS>
767.33124736

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
78.01387931291262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(2S)-2-[(2S)-2-(3-{[(tert-butoxy)carbonyl]amino}propanamido)-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.0496471596666672

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.773727407808678

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.996262069150916

> <JCHEM_POLAR_SURFACE_AREA>
250.90999999999997

> <JCHEM_REFRACTIVITY>
200.03619999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(2S)-2-[(2S)-2-{3-[(tert-butoxycarbonyl)amino]propanamido}-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00183

> <SECONDARY_ACCESSION_NUMBERS>
APRD01172

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pentagastrin

> <SYNONYMS>
Pentagastrin

> <PRODUCTS>
Pentagastrin; Peptavlon Liq Inj 0.25mg/ml

> <INTERNATIONAL_BRANDS>
Peptavlon

$$$$