Microsource Spectrum01503118

01503118
  -ISIS-  05100513512D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.8542   -5.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -6.1792    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.4292   -6.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -5.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -4.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917   -6.9500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2250   -6.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -4.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   -5.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875   -6.3792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042   -7.5167    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667   -7.5417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542   -6.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750   -4.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -7.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -8.2167    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.8667   -4.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125   -5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -4.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -7.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -9.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -5.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -4.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  2  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  1  0  0  0  0
 13  6  1  0  0  0  0
 14  2  1  0  0  0  0
 15 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17 21  1  0  0  0  0
 18  4  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 17  1  0  0  0  0
 24 19  2  0  0  0  0
 25 20  2  0  0  0  0
  9  8  2  0  0  0  0
 25 24  1  0  0  0  0
M  END
>  <ID> (538985308)
01503118

>  <MOLENAME> (538985308)
TRIFLUPROMAZINE HYDROCHLORIDE

>  <plate> (538985308)
013023

>  <position> (538985308)
B11

>  <therap> (538985308)
antipsychotic

>  <cas#> (538985308)
1098-60-8, 146-54-3 [triflupromazine]

>  <source> (538985308)
synthetic

$$$$

C1(=C(Sc2c(N1CCCN(C)C)cccc2)C)\C=C(/C(F)(F)F)C=C	01503118

InChI=1/C19H23F3N2S/c1-5-15(19(20,21)22)13-17-14(2)25-18-10-7-6-9-16(18)24(17)12-8-11-23(3)4/h5-7,9-10,13H,1,8,11-12H2,2-4H3/b15-13+

To be implemented TODO

Library	Microsource Spectrum
ID	01503118
Name	TRIFLUPROMAZINE-HYDROCHLORIDE
Formula	C19H23F3N2S
Molecular Weight	368.460

Format	Plate	Well
384	6	D21
96	23	B11

Physicochemical Properties

ACG 0

AOH 0

ARB 6

AT 25.000

AlogP98 4.622

B 0

BAG 1.000

BIC 0.801

BON 26

Br 0

CHI-0 18.613

CHI-1 11.735

CHI-2 11.281

CHI-3_C 2.729

CHI-3_CH 0

CHI-3_P 8.066

CHI-V-0 15.546

CHI-V-1 8.867

CHI-V-2 7.378

CHI-V-3_C 1.225

CHI-V-3_CH 0

CHI-V-3_P 4.978

CIC 0.640

Cl 0

E-ADJ-mag 459.500

E-DIST-mag 6181.711

F 3.000

FRB 0.269

GDI 6.136

GRA 0.051

HA1 2

HA2 2

HAL 3.000

HD1 1.000

HD2 1.000

Hbond acceptor 5.000

Hbond donor 0

I 0

IAC-Total 76.571

IC 4.004

JX 2.334

KS1 21.302

KS2 9.274

Kappa-1 21.302

Kappa-1-AM 19.534

Kappa-2 9.274

Kappa-2-AM 8.059

Kappa-3 5.736

Kappa-3-AM 4.859

LGP 4.104

MR 97.909

N 2

NO2 0

O 0

OSO 0

P 0

PHI 6.297

POL 32.980

ROT 7.000

Rotlbonds 6

S 1.000

SC-0 25.000

SC-1 26

SC-2 37.000

SC-3_C 11.000

SC-3_CH 0

SC-3_P 45.000

SIC 0.862

SO 0

SO2 0

TDI 10

TRA 1.000

V-ADJ-mag 296.423

V-DIST-mag 5646.038

Wiener 1452

ZI1 126

Zagreb 126

show 66 more...

Sample Information

therap antipsychotic

source synthetic

cas# 1098-60-8, 146-54-3 [triflupromazine]

weight 368.4595296

position B11

Relevant Screens

Screen ID	Screen Name	Compound Activity
243	Identification of ROP/GAP interaction inhibitors	score: 3