Mrv1909 10301920272D          

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M  END
> <DATABASE_ID>
DB11981

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(O)=CC(C)=C1C[C@H](NC(=O)[C@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H49N9O5/c1-19-15-22(42)16-20(2)23(19)18-27(41-29(44)24(34)11-8-14-38-32(36)37)31(46)39-25(12-6-7-13-33)30(45)40-26(28(35)43)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,24-27,42H,6-8,11-14,17-18,33-34H2,1-2H3,(H2,35,43)(H,39,46)(H,40,45)(H,41,44)(H4,36,37,38)/t24-,25+,26+,27+/m1/s1

> <INCHI_KEY>
SFVLTCAESLKEHH-WKAQUBQDSA-N

> <FORMULA>
C32H49N9O5

> <MOLECULAR_WEIGHT>
639.802

> <EXACT_MASS>
639.385665714

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.7443712164535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2S)-2-[(2R)-2-amino-5-carbamimidamidopentanamido]-3-(4-hydroxy-2,6-dimethylphenyl)propanamido]-N-[(1S)-1-carbamoyl-2-phenylethyl]hexanamide

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.5105996971719258

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.363515653733339

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.617799971280286

> <JCHEM_PKA_STRONGEST_BASIC>
11.841235346785277

> <JCHEM_POLAR_SURFACE_AREA>
264.56

> <JCHEM_REFRACTIVITY>
186.25099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elamipretide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11981

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Elamipretide

> <SYNONYMS>
Elamipretide

> <SALTS>
Elamipretide hydrochloride

$$$$