Mrv0541 04231313042D          

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M  END
> <DATABASE_ID>
DB06813

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1

> <INCHI_KEY>
OGSBUKJUDHAQEA-WMCAAGNKSA-N

> <FORMULA>
C23H23N7O5

> <MOLECULAR_WEIGHT>
477.4726

> <EXACT_MASS>
477.176066881

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9987962439559719

> <JCHEM_AVERAGE_POLARIZABILITY>
47.306284208588295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]phenyl}formamido)pentanedioic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.6151660822518625

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.1006340847727

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2835034785475252

> <JCHEM_PKA_STRONGEST_BASIC>
2.031241923617523

> <JCHEM_POLAR_SURFACE_AREA>
207.3

> <JCHEM_REFRACTIVITY>
126.8184

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06813

> <SECONDARY_ACCESSION_NUMBERS>
DB05527

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Pralatrexate

> <SYNONYMS>
(2S)-2-((4-((1RS)-1-((2,4-Diaminopteridin-6-yl)methyl)but-3-ynyl)benzoyl)amino)pentanedioic acid; (2S)-2-({4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl}amino)pentanedioic acid; 10-Propargyl-10-deazaaminopterin; N-(4-(1-((2,4-Diamino-6-pteridinyl)methyl)-3-butynyl)benzoyl)-L-glutamic acid; PDX; Pralatrexate; Pralatrexato; Pralatrexatum

> <PRODUCTS>
Folotyn; Pralatrexate

$$$$