NPASS drugs

Drug Information

Drug ID:	NPD4641
Drug Name:	RP-66784
Molecular Formula:	C21H27N3O2S2
Canonical SMILES:	CN=C([C@]1(CCCC[C@@H]1CCNS(=O)(=O)c1ccccc1)c1cccnc1)S
Standard InCHI:	InChI=1S/C21H27N3O2S2/c1-22-20(27)21(18-9-7-14-23-16-18)13-6-5-8-17(21)12-15-24-28(25,26)19-10-3-2-4-11-19/h2-4,7,9-11,14,16-17,24H,5-6,8,12-13,15H2,1H3,(H,22,27)/t17-,21+/m1/s1
Standard InCHIKey:	GLFXCUUHWBFHSB-UTKZUKDTSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4641

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	499
0.1-0.2	4384
0.2-0.3	15544
0.3-0.4	6661
0.4-0.5	1937
0.5-0.6	1348
0.6-0.7	425
0.7-0.8	90
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8571	NPC469897
Intermediate Similarity	0.8092	NPC477977
Intermediate Similarity	0.7891	NPC329896
Intermediate Similarity	0.7891	NPC475105
Intermediate Similarity	0.7891	NPC475090
Intermediate Similarity	0.7823	NPC89490
Intermediate Similarity	0.7746	NPC91958
Intermediate Similarity	0.7667	NPC101165
Intermediate Similarity	0.7622	NPC143603
Intermediate Similarity	0.7619	NPC146373
Intermediate Similarity	0.7619	NPC166424
Intermediate Similarity	0.7619	NPC245244
Intermediate Similarity	0.7603	NPC290094
Intermediate Similarity	0.76	NPC282398
Intermediate Similarity	0.7552	NPC471402
Intermediate Similarity	0.7552	NPC297486
Intermediate Similarity	0.7552	NPC240136
Intermediate Similarity	0.7547	NPC477974
Intermediate Similarity	0.7532	NPC251722
Intermediate Similarity	0.7532	NPC314102
Intermediate Similarity	0.745	NPC202957
Intermediate Similarity	0.745	NPC169625
Intermediate Similarity	0.7439	NPC286427
Intermediate Similarity	0.7432	NPC476322
Intermediate Similarity	0.7432	NPC27740
Intermediate Similarity	0.7415	NPC329825
Intermediate Similarity	0.7394	NPC56765
Intermediate Similarity	0.7394	NPC41257
Intermediate Similarity	0.7368	NPC69914
Intermediate Similarity	0.7325	NPC316811
Intermediate Similarity	0.7325	NPC315348
Intermediate Similarity	0.7325	NPC32002
Intermediate Similarity	0.732	NPC471322
Intermediate Similarity	0.7305	NPC27802
Intermediate Similarity	0.7303	NPC476131
Intermediate Similarity	0.7301	NPC470823
Intermediate Similarity	0.7301	NPC470233
Intermediate Similarity	0.7278	NPC469768
Intermediate Similarity	0.7278	NPC469779
Intermediate Similarity	0.7278	NPC469767
Intermediate Similarity	0.7278	NPC469780
Intermediate Similarity	0.7278	NPC469784
Intermediate Similarity	0.7278	NPC469783
Intermediate Similarity	0.7278	NPC469761
Intermediate Similarity	0.7239	NPC53947
Intermediate Similarity	0.7233	NPC469766
Intermediate Similarity	0.723	NPC48564
Intermediate Similarity	0.723	NPC182570
Intermediate Similarity	0.723	NPC265605
Intermediate Similarity	0.7222	NPC471957
Intermediate Similarity	0.7219	NPC135488
Intermediate Similarity	0.7215	NPC73767
Intermediate Similarity	0.7197	NPC84911
Intermediate Similarity	0.7186	NPC206819
Intermediate Similarity	0.7186	NPC318065
Intermediate Similarity	0.7171	NPC471311
Intermediate Similarity	0.7171	NPC471313
Intermediate Similarity	0.7153	NPC473901
Intermediate Similarity	0.7152	NPC169433
Intermediate Similarity	0.7152	NPC325903
Intermediate Similarity	0.7134	NPC29886
Intermediate Similarity	0.7134	NPC261195
Intermediate Similarity	0.7134	NPC96102
Intermediate Similarity	0.7133	NPC46358
Intermediate Similarity	0.7107	NPC110126
Intermediate Similarity	0.7099	NPC314372
Intermediate Similarity	0.7099	NPC285731
Intermediate Similarity	0.7097	NPC256893
Intermediate Similarity	0.7092	NPC76540
Intermediate Similarity	0.7091	NPC216713
Intermediate Similarity	0.7089	NPC105127
Intermediate Similarity	0.7081	NPC190296
Intermediate Similarity	0.7073	NPC321911
Intermediate Similarity	0.7059	NPC90723
Intermediate Similarity	0.7055	NPC288838
Intermediate Similarity	0.7052	NPC201634
Intermediate Similarity	0.7048	NPC200214
Intermediate Similarity	0.7041	NPC215584
Intermediate Similarity	0.7041	NPC44773
Intermediate Similarity	0.7035	NPC201700
Intermediate Similarity	0.703	NPC24678
Intermediate Similarity	0.703	NPC105818
Intermediate Similarity	0.703	NPC33421
Intermediate Similarity	0.7024	NPC216643
Intermediate Similarity	0.7024	NPC193740
Intermediate Similarity	0.7024	NPC167635
Intermediate Similarity	0.7019	NPC476454
Intermediate Similarity	0.7018	NPC477975
Intermediate Similarity	0.7012	NPC201380
Intermediate Similarity	0.7012	NPC470111
Intermediate Similarity	0.7012	NPC179787
Intermediate Similarity	0.7012	NPC469811
Remote Similarity	0.6994	NPC194411
Remote Similarity	0.6993	NPC476140
Remote Similarity	0.6981	NPC150259
Remote Similarity	0.698	NPC11863
Remote Similarity	0.6977	NPC98187
Remote Similarity	0.6964	NPC51054
Remote Similarity	0.6957	NPC279081
Remote Similarity	0.6957	NPC2949
Remote Similarity	0.6954	NPC56856
Remote Similarity	0.6951	NPC63545
Remote Similarity	0.6946	NPC469763
Remote Similarity	0.6946	NPC469765
Remote Similarity	0.6946	NPC469760
Remote Similarity	0.6946	NPC25008
Remote Similarity	0.6946	NPC469786
Remote Similarity	0.6946	NPC73952
Remote Similarity	0.6946	NPC259644
Remote Similarity	0.6928	NPC40070
Remote Similarity	0.6923	NPC129721
Remote Similarity	0.6905	NPC211572
Remote Similarity	0.6905	NPC75540
Remote Similarity	0.6905	NPC80597
Remote Similarity	0.6905	NPC212376
Remote Similarity	0.6905	NPC70922
Remote Similarity	0.6894	NPC104483
Remote Similarity	0.6893	NPC248454
Remote Similarity	0.6893	NPC68354
Remote Similarity	0.6893	NPC151939
Remote Similarity	0.689	NPC159856
Remote Similarity	0.689	NPC86288
Remote Similarity	0.6882	NPC92796
Remote Similarity	0.6882	NPC135141
Remote Similarity	0.6879	NPC474561
Remote Similarity	0.6879	NPC82295
Remote Similarity	0.6879	NPC49954
Remote Similarity	0.6875	NPC275305
Remote Similarity	0.6875	NPC37423
Remote Similarity	0.6871	NPC20144
Remote Similarity	0.6864	NPC476464
Remote Similarity	0.686	NPC317105
Remote Similarity	0.6854	NPC213468
Remote Similarity	0.6852	NPC230002
Remote Similarity	0.6852	NPC59084
Remote Similarity	0.6849	NPC235843
Remote Similarity	0.6848	NPC143872
Remote Similarity	0.6839	NPC63751
Remote Similarity	0.6824	NPC316910
Remote Similarity	0.6824	NPC236711
Remote Similarity	0.6824	NPC469762
Remote Similarity	0.6816	NPC300688
Remote Similarity	0.6813	NPC325252
Remote Similarity	0.681	NPC63157
Remote Similarity	0.681	NPC473868
Remote Similarity	0.6802	NPC470203
Remote Similarity	0.6782	NPC160105
Remote Similarity	0.6772	NPC324611
Remote Similarity	0.677	NPC471312
Remote Similarity	0.6765	NPC469785
Remote Similarity	0.6763	NPC311276
Remote Similarity	0.676	NPC176199
Remote Similarity	0.676	NPC215795
Remote Similarity	0.675	NPC198988
Remote Similarity	0.6746	NPC138842
Remote Similarity	0.6744	NPC470204
Remote Similarity	0.6744	NPC122141
Remote Similarity	0.6742	NPC280852
Remote Similarity	0.674	NPC163055
Remote Similarity	0.6733	NPC81561
Remote Similarity	0.6707	NPC21605
Remote Similarity	0.6705	NPC116961
Remote Similarity	0.6705	NPC282231
Remote Similarity	0.6705	NPC225018
Remote Similarity	0.6689	NPC54102
Remote Similarity	0.6689	NPC162689
Remote Similarity	0.6687	NPC88097
Remote Similarity	0.6686	NPC474791
Remote Similarity	0.6667	NPC83987
Remote Similarity	0.6667	NPC478182
Remote Similarity	0.6667	NPC148140
Remote Similarity	0.6667	NPC40779
Remote Similarity	0.6667	NPC65408
Remote Similarity	0.6648	NPC474958
Remote Similarity	0.6647	NPC279918
Remote Similarity	0.6647	NPC141926
Remote Similarity	0.6645	NPC122718
Remote Similarity	0.6631	NPC47190
Remote Similarity	0.663	NPC477042
Remote Similarity	0.6629	NPC477976
Remote Similarity	0.6629	NPC314603
Remote Similarity	0.6627	NPC148592
Remote Similarity	0.6627	NPC471323
Remote Similarity	0.6621	NPC231655
Remote Similarity	0.6615	NPC469308
Remote Similarity	0.6613	NPC95783
Remote Similarity	0.6611	NPC59269
Remote Similarity	0.661	NPC91895
Remote Similarity	0.6608	NPC476219
Remote Similarity	0.6608	NPC34844
Remote Similarity	0.6607	NPC477134
Remote Similarity	0.6607	NPC105811
Remote Similarity	0.6604	NPC22079
Remote Similarity	0.659	NPC221786
Remote Similarity	0.659	NPC475990
Remote Similarity	0.659	NPC474880
Remote Similarity	0.6587	NPC467188
Remote Similarity	0.6571	NPC469813
Remote Similarity	0.6571	NPC194640
Remote Similarity	0.6571	NPC473057

Drug Structure

NPD4641 OpenBabel08211705262D 30 32 0 0 1 0 0 0 0 0999 V2000 -6.1907 -0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -0.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 -1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7739 -0.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3912 -0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9659 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2247 -0.5073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1652 0.7785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6730 -2.1803 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4142 -3.1463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 21 1 0 0 0 0 14 23 2 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 23 1 0 0 0 0 17 21 1 1 0 0 0 18 21 1 0 0 0 0 19 28 1 0 0 0 0 20 22 2 3 0 0 0 20 27 1 0 0 0 0 21 20 1 6 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 28 2 0 0 0 0 26 28 2 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003422
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	417.15
ALogP	-1.8351
MLogP	3
XLogP	4.784
HDA	5
HBD	1
Rotatable Bonds	9
TPSA	118.6
RO5 Violation	0