Mrv1909 11191917282D          

 35 39  0  0  0  0            999 V2000
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   -0.2317    3.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    3.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845    2.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0697   -2.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
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  5  4  1  0  0  0  0
  1  6  1  0  0  0  0
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 32 35  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15035

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=C2NCC[C@@H](C3CCN(CC3)C(=O)C=C)N2N=C1C1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1

> <INCHI_KEY>
RNOAOAWBMHREKO-QFIPXVFZSA-N

> <FORMULA>
C27H29N5O3

> <MOLECULAR_WEIGHT>
471.561

> <EXACT_MASS>
471.227039814

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
51.747301377624446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S)-2-(4-phenoxyphenyl)-7-[1-(prop-2-enoyl)piperidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.415974260666667

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.807400111926212

> <JCHEM_PKA_STRONGEST_BASIC>
2.68396683103639

> <JCHEM_POLAR_SURFACE_AREA>
102.47999999999999

> <JCHEM_REFRACTIVITY>
146.24650000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S)-2-(4-phenoxyphenyl)-7-[1-(prop-2-enoyl)piperidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15035

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Zanubrutinib

> <SYNONYMS>
Zanubrutinib

> <PRODUCTS>
Brukinsa

$$$$