Mrv1909 12152018142D          

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M  END
> <DATABASE_ID>
DB16152

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C47H76N16O13/c1-5-25(4)37(45(75)76)62-40(70)28(15-10-18-55-47(52)53)58-41(71)30(21-33(49)64)57-34(65)23-56-39(69)31(22-35(66)67)60-43(73)32-16-11-19-63(32)44(74)36(24(2)3)61-42(72)29(20-26-12-7-6-8-13-26)59-38(68)27(48)14-9-17-54-46(50)51/h6-8,12-13,24-25,27-32,36-37H,5,9-11,14-23,48H2,1-4H3,(H2,49,64)(H,56,69)(H,57,65)(H,58,71)(H,59,68)(H,60,73)(H,61,72)(H,62,70)(H,66,67)(H,75,76)(H4,50,51,54)(H4,52,53,55)/t25-,27-,28-,29-,30-,31-,32-,36-,37-/m0/s1

> <INCHI_KEY>
ZAJHBCDPAUKEPU-GIKXZWSFSA-N

> <FORMULA>
C47H76N16O13

> <MOLECULAR_WEIGHT>
1073.224

> <EXACT_MASS>
1072.577776571

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8744317606192928

> <JCHEM_AVERAGE_POLARIZABILITY>
108.81027042425217

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-phenylpropanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-carboxypropanamido]acetamido}-3-carbamoylpropanamido]-5-carbamimidamidopentanamido]-3-methylpentanoic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-8.507306458135448

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.8594069882375917

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.254900420252064

> <JCHEM_PKA_STRONGEST_BASIC>
12.465490395324268

> <JCHEM_POLAR_SURFACE_AREA>
491.51999999999987

> <JCHEM_REFRACTIVITY>
290.02750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16152

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
VEGFR2-169

> <SYNONYMS>
Elpamotide; Vegfr2-169 peptide vaccine

$$$$