NPASS drugs

Drug Information

Drug ID:	NPD4702
Drug Name:	Disopyramide Phosphate
Molecular Formula:	C21H29N3O.H3O4P
Canonical SMILES:	OP(=O)(O)O.CC(N(C(C)C)CCC(c1ccccn1)(c1ccccc1)C(=N)O)C
Standard InCHI:	InChI=1S/C21H29N3O.H3O4P/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19;1-5(2,3)4/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25);(H3,1,2,3,4)
Standard InCHIKey:	CGDDQFMPGMYYQP-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4702

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	251
0.1-0.2	1648
0.2-0.3	10229
0.3-0.4	12706
0.4-0.5	2913
0.5-0.6	1557
0.6-0.7	1159
0.7-0.8	394
0.8-0.85	32
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	0.8618	NPC129721
Intermediate Similarity	0.8429	NPC471311
Intermediate Similarity	0.8429	NPC471313
Intermediate Similarity	0.8322	NPC324611
Intermediate Similarity	0.8301	NPC469763
Intermediate Similarity	0.8301	NPC25008
Intermediate Similarity	0.8301	NPC259644
Intermediate Similarity	0.8301	NPC469765
Intermediate Similarity	0.8301	NPC73952
Intermediate Similarity	0.8301	NPC469786
Intermediate Similarity	0.8301	NPC469760
Intermediate Similarity	0.8247	NPC70922
Intermediate Similarity	0.8247	NPC80597
Intermediate Similarity	0.8247	NPC211572
Intermediate Similarity	0.8247	NPC212376
Intermediate Similarity	0.8247	NPC75540
Intermediate Similarity	0.8194	NPC256893
Intermediate Similarity	0.8153	NPC131718
Intermediate Similarity	0.8101	NPC124542
Intermediate Similarity	0.8101	NPC471177
Intermediate Similarity	0.8101	NPC59779
Intermediate Similarity	0.8098	NPC150048
Intermediate Similarity	0.8098	NPC203754
Intermediate Similarity	0.8077	NPC469785
Intermediate Similarity	0.8063	NPC474561
Intermediate Similarity	0.8063	NPC49954
Intermediate Similarity	0.8063	NPC98187
Intermediate Similarity	0.805	NPC311276
Intermediate Similarity	0.8041	NPC314102
Intermediate Similarity	0.8041	NPC251722
Intermediate Similarity	0.8026	NPC314372
Intermediate Similarity	0.8025	NPC469762
Intermediate Similarity	0.8012	NPC201700
Intermediate Similarity	0.7987	NPC282231
Intermediate Similarity	0.7975	NPC230869
Intermediate Similarity	0.795	NPC160105
Intermediate Similarity	0.7937	NPC194640
Intermediate Similarity	0.7937	NPC469813
Intermediate Similarity	0.7937	NPC102423
Intermediate Similarity	0.7937	NPC78375
Intermediate Similarity	0.7937	NPC476446
Intermediate Similarity	0.7933	NPC316811
Intermediate Similarity	0.7933	NPC315348
Intermediate Similarity	0.7933	NPC32002
Intermediate Similarity	0.7925	NPC279918
Intermediate Similarity	0.7919	NPC471312
Intermediate Similarity	0.7917	NPC278451
Intermediate Similarity	0.7914	NPC91958
Intermediate Similarity	0.7901	NPC63751
Intermediate Similarity	0.7895	NPC95783
Intermediate Similarity	0.7895	NPC190296
Intermediate Similarity	0.7892	NPC248462
Intermediate Similarity	0.7888	NPC471178
Intermediate Similarity	0.7887	NPC290094
Intermediate Similarity	0.7866	NPC314603
Intermediate Similarity	0.7866	NPC313791
Intermediate Similarity	0.7862	NPC89490
Intermediate Similarity	0.7853	NPC194411
Intermediate Similarity	0.7842	NPC297486
Intermediate Similarity	0.7842	NPC240136
Intermediate Similarity	0.7842	NPC471402
Intermediate Similarity	0.7831	NPC151939
Intermediate Similarity	0.7821	NPC105818
Intermediate Similarity	0.7821	NPC24678
Intermediate Similarity	0.7808	NPC329896
Intermediate Similarity	0.7808	NPC475105
Intermediate Similarity	0.7808	NPC475090
Intermediate Similarity	0.7793	NPC212125
Intermediate Similarity	0.7793	NPC306397
Intermediate Similarity	0.7791	NPC317430
Intermediate Similarity	0.7778	NPC146373
Intermediate Similarity	0.7778	NPC166424
Intermediate Similarity	0.7778	NPC245244
Intermediate Similarity	0.7762	NPC46358
Intermediate Similarity	0.7758	NPC477976
Intermediate Similarity	0.7755	NPC282398
Intermediate Similarity	0.7755	NPC315320
Intermediate Similarity	0.7746	NPC48564
Intermediate Similarity	0.7746	NPC265605
Intermediate Similarity	0.7746	NPC182570
Intermediate Similarity	0.7736	NPC285469
Intermediate Similarity	0.773	NPC54988
Intermediate Similarity	0.7724	NPC169625
Intermediate Similarity	0.7724	NPC202957
Intermediate Similarity	0.7716	NPC40779
Intermediate Similarity	0.7711	NPC275305
Intermediate Similarity	0.7711	NPC37423
Intermediate Similarity	0.7708	NPC476322
Intermediate Similarity	0.7706	NPC472294
Intermediate Similarity	0.7703	NPC471322
Intermediate Similarity	0.7702	NPC81229
Intermediate Similarity	0.7702	NPC255229
Intermediate Similarity	0.7697	NPC104483
Intermediate Similarity	0.7697	NPC158129
Intermediate Similarity	0.7697	NPC73767
Intermediate Similarity	0.7682	NPC150259
Intermediate Similarity	0.7679	NPC213468
Intermediate Similarity	0.7677	NPC159856
Intermediate Similarity	0.7661	NPC15102
Intermediate Similarity	0.7661	NPC62510
Intermediate Similarity	0.766	NPC143603
Intermediate Similarity	0.7658	NPC470233
Intermediate Similarity	0.7647	NPC19679
Intermediate Similarity	0.7647	NPC469783
Intermediate Similarity	0.7647	NPC469761
Intermediate Similarity	0.7647	NPC469767
Intermediate Similarity	0.7647	NPC469779
Intermediate Similarity	0.7647	NPC469784
Intermediate Similarity	0.7647	NPC469768
Intermediate Similarity	0.7647	NPC48938
Intermediate Similarity	0.7647	NPC469780
Intermediate Similarity	0.7633	NPC300688
Intermediate Similarity	0.7619	NPC64436
Intermediate Similarity	0.7619	NPC59269
Intermediate Similarity	0.7619	NPC68354
Intermediate Similarity	0.7619	NPC248454
Intermediate Similarity	0.7613	NPC471323
Intermediate Similarity	0.7607	NPC97367
Intermediate Similarity	0.7607	NPC473057
Intermediate Similarity	0.7605	NPC469938
Intermediate Similarity	0.7597	NPC469766
Intermediate Similarity	0.7595	NPC40070
Intermediate Similarity	0.7588	NPC233936
Intermediate Similarity	0.7586	NPC27740
Intermediate Similarity	0.7584	NPC101165
Intermediate Similarity	0.7582	NPC110126
Intermediate Similarity	0.758	NPC470111
Intermediate Similarity	0.758	NPC471957
Intermediate Similarity	0.7574	NPC133261
Intermediate Similarity	0.7572	NPC204565
Intermediate Similarity	0.7569	NPC329825
Intermediate Similarity	0.7566	NPC84911
Intermediate Similarity	0.7562	NPC207726
Intermediate Similarity	0.7561	NPC477975
Intermediate Similarity	0.756	NPC134586
Intermediate Similarity	0.7548	NPC20144
Intermediate Similarity	0.7546	NPC16667
Intermediate Similarity	0.7545	NPC472123
Intermediate Similarity	0.7533	NPC322488
Intermediate Similarity	0.7532	NPC2949
Intermediate Similarity	0.7532	NPC37548
Intermediate Similarity	0.7531	NPC135141
Intermediate Similarity	0.7531	NPC92796
Intermediate Similarity	0.7531	NPC56765
Intermediate Similarity	0.7529	NPC65215
Intermediate Similarity	0.7529	NPC173028
Intermediate Similarity	0.7517	NPC69914
Intermediate Similarity	0.7515	NPC211997
Intermediate Similarity	0.7514	NPC94752
Intermediate Similarity	0.7514	NPC171171
Intermediate Similarity	0.75	NPC189812
Intermediate Similarity	0.75	NPC476118
Intermediate Similarity	0.75	NPC96102
Intermediate Similarity	0.75	NPC29886
Intermediate Similarity	0.75	NPC261195
Intermediate Similarity	0.75	NPC329688
Intermediate Similarity	0.7486	NPC265576
Intermediate Similarity	0.7471	NPC317030
Intermediate Similarity	0.7471	NPC215795
Intermediate Similarity	0.7471	NPC176199
Intermediate Similarity	0.7468	NPC201380
Intermediate Similarity	0.7468	NPC477974
Intermediate Similarity	0.7468	NPC179787
Intermediate Similarity	0.7464	NPC27802
Intermediate Similarity	0.7456	NPC267885
Intermediate Similarity	0.7451	NPC105127
Intermediate Similarity	0.745	NPC476131
Intermediate Similarity	0.7442	NPC163055
Intermediate Similarity	0.744	NPC34508
Intermediate Similarity	0.7439	NPC71079
Intermediate Similarity	0.7432	NPC165370
Intermediate Similarity	0.7423	NPC41257
Intermediate Similarity	0.7423	NPC67056
Intermediate Similarity	0.7421	NPC187951
Intermediate Similarity	0.7421	NPC321911
Intermediate Similarity	0.7421	NPC288445
Intermediate Similarity	0.7416	NPC195239
Intermediate Similarity	0.7416	NPC157828
Intermediate Similarity	0.7414	NPC474707
Intermediate Similarity	0.7412	NPC326575
Intermediate Similarity	0.7412	NPC111275
Intermediate Similarity	0.7407	NPC51054
Intermediate Similarity	0.7407	NPC476464
Intermediate Similarity	0.7405	NPC63545
Intermediate Similarity	0.7403	NPC169433
Intermediate Similarity	0.7399	NPC284678
Intermediate Similarity	0.7399	NPC204717
Intermediate Similarity	0.7399	NPC228835
Intermediate Similarity	0.7396	NPC110500
Intermediate Similarity	0.7396	NPC149155
Intermediate Similarity	0.7396	NPC203468
Intermediate Similarity	0.7394	NPC478182
Intermediate Similarity	0.7394	NPC474217
Intermediate Similarity	0.7391	NPC200214
Intermediate Similarity	0.7386	NPC328029
Intermediate Similarity	0.7386	NPC29702
Intermediate Similarity	0.7384	NPC71037
Intermediate Similarity	0.7378	NPC25899
Intermediate Similarity	0.7375	NPC53947
Intermediate Similarity	0.7374	NPC11445

Drug Structure

NPD4702 OpenBabel08211705272D 35 35 0 0 1 0 0 0 0 0999 V2000 0.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 -5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0981 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -2.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -2.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4282 -2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 15 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 24 1 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 22 31 1 0 0 0 0 25 32 1 0 0 0 0 26 30 1 0 0 0 0 26 33 1 0 0 0 0 27 30 1 0 0 0 0 27 34 1 0 0 0 0 28 30 1 0 0 0 0 28 35 1 0 0 0 0 29 30 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	339.23
ALogP	-0.0666
MLogP	3.33
XLogP	6.375
HDA	4
HBD	2
Rotatable Bonds	13
TPSA	60.21
RO5 Violation	1