Mrv1909 05201914382D          

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M  END
> <DATABASE_ID>
DB14965

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC[C@H](NP(O)(=O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)C1=CC=C(F)C=C1)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H40FN4O14P/c29-18-9-7-17(8-10-18)25(38)30-15-3-1-2-6-22(34)32-20(27(41)42)11-13-23(35)31-19(26(39)40)5-4-16-47-48(45,46)33-21(28(43)44)12-14-24(36)37/h7-10,19-21H,1-6,11-16H2,(H,30,38)(H,31,35)(H,32,34)(H,36,37)(H,39,40)(H,41,42)(H,43,44)(H2,33,45,46)/t19-,20-,21-/m0/s1

> <INCHI_KEY>
IZLOSIXADNUSCM-ACRUOGEOSA-N

> <FORMULA>
C28H40FN4O14P

> <MOLECULAR_WEIGHT>
706.6078

> <EXACT_MASS>
706.226266725

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
67.71178416433192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(4S)-4-carboxy-4-[(4S)-4-carboxy-4-{6-[(4-fluorophenyl)formamido]hexanamido}butanamido]butoxy](hydroxy)phosphoryl}amino)pentanedioic acid

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-0.5938866313333336

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
3.3085020296652834

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7705874755382123

> <JCHEM_POLAR_SURFACE_AREA>
295.06

> <JCHEM_REFRACTIVITY>
160.10330000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14965

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CTT-1057

$$$$