Mrv1909 01162013352D          

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M  END
> <DATABASE_ID>
DB04972

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)N[C@@H](C(O)=O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H40Cl4N5O10PS/c27-8-12-34(13-9-28)46(42,35(14-10-29)15-11-30)45-16-17-47(43,44)18-21(32-22(36)7-6-20(31)25(38)39)24(37)33-23(26(40)41)19-4-2-1-3-5-19/h1-5,20-21,23H,6-18,31H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41)/t20-,21-,23+/m0/s1

> <INCHI_KEY>
OJLHWPALWODJPQ-QNWVGRARSA-N

> <FORMULA>
C26H40Cl4N5O10PS

> <MOLECULAR_WEIGHT>
787.46

> <EXACT_MASS>
785.0987615

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9700351708084644

> <JCHEM_AVERAGE_POLARIZABILITY>
74.16830252464405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-2-[2-({bis[bis(2-chloroethyl)amino]phosphoryl}oxy)ethanesulfonyl]-1-{[(R)-carboxy(phenyl)methyl]carbamoyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-2.925608078161385

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3345066896314326

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3676637455729341

> <JCHEM_PKA_STRONGEST_BASIC>
9.2602464276993

> <JCHEM_POLAR_SURFACE_AREA>
225.73999999999998

> <JCHEM_REFRACTIVITY>
175.76469999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
canfosfamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04972

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Canfosfamide

> <SYNONYMS>
Canfosfamide

> <INTERNATIONAL_BRANDS>
Telcyta

> <SALTS>
Canfosfamide hydrochloride

$$$$