Mrv2304 09272319222D          

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    3.2789   10.3125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB18489

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@](N)(C1=CC=C(F)C=C1)C1=CN=C(N=C1)N1CCN(CC1)C1=NC=NN2C=C(C=C12)C1=CN(CCO)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29FN10O/c1-27(29,21-2-4-23(28)5-3-21)22-14-30-26(31-15-22)36-8-6-35(7-9-36)25-24-12-19(17-38(24)34-18-32-25)20-13-33-37(16-20)10-11-39/h2-5,12-18,39H,6-11,29H2,1H3/t27-/m1/s1

> <INCHI_KEY>
IPMARPMXSFFZFG-MHZLTWQESA-N

> <FORMULA>
C27H29FN10O

> <MOLECULAR_WEIGHT>
528.596

> <EXACT_MASS>
528.250983757

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9273113436349583

> <JCHEM_AVERAGE_POLARIZABILITY>
56.369308919142796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[4-(4-{5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl}piperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrazol-1-yl}ethan-1-ol

> <JCHEM_LOGP>
2.572912929

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.385667489176322

> <JCHEM_PKA_STRONGEST_BASIC>
8.521021111930377

> <JCHEM_POLAR_SURFACE_AREA>
126.52

> <JCHEM_REFRACTIVITY>
170.8438

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[4-(4-{5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl}piperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl}ethanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18489

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Elenestinib

> <SYNONYMS>
(S)-2-(4-(4-(4-(5-(1-amino-1-(4-fluorophenyl)ethyl)pyrimidin-2-yl)piperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl)-1H-pyrazol-1-yl)ethan-1-ol; 1H-Pyrazole-1-ethanol, 4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]-2-pyrimidinyl]-1-piperazinyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-; 2-{4-[4-(4-{5-[(1S)-1-amino-1-(4- fluorophenyl)ethyl]pyrimidin-2-yl}piperazin-1- yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrazol-1- yl}ethan-1-ol; 4-[4-[4-[5-[(1S)-1-Amino-1-(4-fluorophenyl)ethyl]-2-pyrimidinyl]-1-piperazinyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrazole-1-ethanol

$$$$