Mrv1909 11242222232D          

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M  END
> <DATABASE_ID>
DB17198

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CCCN2C(C)=C(C)C3=CC(OC4=CC(=CC=C4)C(=O)N4CCN(CCC5=CC=C(F)C=C5)CC4)=CC=C23)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C37H46FN5O2/c1-28-29(2)43(16-5-15-40-20-18-39(3)19-21-40)36-13-12-34(27-35(28)36)45-33-7-4-6-31(26-33)37(44)42-24-22-41(23-25-42)17-14-30-8-10-32(38)11-9-30/h4,6-13,26-27H,5,14-25H2,1-3H3

> <INCHI_KEY>
FNEHSJQRIWHZKS-UHFFFAOYSA-N

> <FORMULA>
C37H46FN5O2

> <MOLECULAR_WEIGHT>
611.806

> <EXACT_MASS>
611.363553904

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.0243537275806807

> <JCHEM_AVERAGE_POLARIZABILITY>
70.78767497383794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(3-{4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl}phenoxy)-2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.735625873666668

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.574556742183356

> <JCHEM_POLAR_SURFACE_AREA>
44.190000000000005

> <JCHEM_REFRACTIVITY>
181.91339999999988

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3-{4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl}phenoxy)-2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17198

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ATM-3507

> <SYNONYMS>
(3-((2,3-dimethyl-1-(3-(4-methylpiperazin-1-yl)propyl)-1h-indol-5-yl)oxy)phenyl)(4-(4-fluorophenethyl)piperazin-1-yl)methanone; Anisina; Methanone, (3-((2,3-dimethyl-1-(3-(4-methyl-1-piperazinyl)propyl)-1h-indol-5-yl)oxy)phenyl)(4-(2-(4-fluorophenyl)ethyl)-1-piperazinyl)-

$$$$