Mrv1652310201622442D          

 41 44  0  0  0  0            999 V2000
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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2309   -3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0379   -3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4504   -2.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8984   -2.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3735   -4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1940   -4.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6789   -3.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3500   -5.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6856   -5.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5060   -5.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1403   -3.8982    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 38 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11747

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3)=NC=NC2=C1)CCOP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)

> <INCHI_KEY>
GBJVVSCPOBPEIT-UHFFFAOYSA-N

> <FORMULA>
C26H31FN7O6P

> <MOLECULAR_WEIGHT>
587.549

> <EXACT_MASS>
587.205746907

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
58.53783821230858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{ethyl[3-({4-[(3-{[(3-fluorophenyl)carbamoyl]methyl}-1H-pyrazol-5-yl)amino]quinazolin-7-yl}oxy)propyl]amino}ethoxy)phosphonic acid

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
1.3560773559227766

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.540481659520195

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4985524378151234

> <JCHEM_PKA_STRONGEST_BASIC>
9.497122830781732

> <JCHEM_POLAR_SURFACE_AREA>
174.82

> <JCHEM_REFRACTIVITY>
151.23170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{ethyl[3-({4-[(5-{[(3-fluorophenyl)carbamoyl]methyl}-2H-pyrazol-3-yl)amino]quinazolin-7-yl}oxy)propyl]amino}ethoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11747

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Barasertib

> <SYNONYMS>
Barasertib

$$$$