Mrv1909 10112218582D          

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M  END
> <DATABASE_ID>
DB17057

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(NC1=C(C=CC=C1)C1=CN2C(CN3CCNCC3)=CSC2=N1)C1=CN=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H23N7OS/c33-24(22-13-27-20-7-3-4-8-21(20)28-22)29-19-6-2-1-5-18(19)23-15-32-17(16-34-25(32)30-23)14-31-11-9-26-10-12-31/h1-8,13,15-16,26H,9-12,14H2,(H,29,33)

> <INCHI_KEY>
IASPBORHOMBZMY-UHFFFAOYSA-N

> <FORMULA>
C25H23N7OS

> <MOLECULAR_WEIGHT>
469.57

> <EXACT_MASS>
469.168479563

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9943579128507323

> <JCHEM_AVERAGE_POLARIZABILITY>
50.920430393205926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{3-[(piperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)quinoxaline-2-carboxamide

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.955363647666668

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.694354395752233

> <JCHEM_PKA_STRONGEST_BASIC>
9.2150065323027

> <JCHEM_POLAR_SURFACE_AREA>
87.45

> <JCHEM_REFRACTIVITY>
144.00609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17057

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SRT-1720

> <SYNONYMS>
2-quinoxalinecarboxamide, n-(2-(3-(1-piperazinylmethyl)imidazo(2,1-b)thiazol-6-yl)phenyl)-; N-(2-(3-(1-piperazinylmethyl)imidazo(2,1-b)thiazol-6-yl)phenyl)-2-quinoxalinecarboxamide

$$$$