NPASS drugs

Drug Information

Drug ID:	NPD5112
Drug Name:	Diltiazem Malate
Molecular Formula:	C22H26N2O4S.C4H6O5
Canonical SMILES:	OC(=O)CC(C(=O)O)O.COc1ccc(cc1)[C@@H]1Sc2ccccc2N(C(=O)[C@@H]1OC(=O)C)CCN(C)C
Standard InCHI:	InChI=1S/C22H26N2O4S.C4H6O5/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;5-2(4(8)9)1-3(6)7/h5-12,20-21H,13-14H2,1-4H3;2,5H,1H2,(H,6,7)(H,8,9)/t20-,21+;/m1./s1
Standard InCHIKey:	IUSFTUWHKCSCDY-BHDTVMLSSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5112

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	211
0.1-0.2	1599
0.2-0.3	6520
0.3-0.4	5954
0.4-0.5	11722
0.5-0.6	4595
0.6-0.7	288
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.7273	NPC189908
Remote Similarity	0.6954	NPC329731
Remote Similarity	0.6935	NPC477526
Remote Similarity	0.6889	NPC9373
Remote Similarity	0.6882	NPC301163
Remote Similarity	0.6878	NPC473502
Remote Similarity	0.6872	NPC251036
Remote Similarity	0.6869	NPC4910
Remote Similarity	0.6839	NPC266425
Remote Similarity	0.6816	NPC473004
Remote Similarity	0.681	NPC14877
Remote Similarity	0.681	NPC475350
Remote Similarity	0.681	NPC145178
Remote Similarity	0.6806	NPC196091
Remote Similarity	0.6782	NPC471825
Remote Similarity	0.6751	NPC314659
Remote Similarity	0.6749	NPC59827
Remote Similarity	0.6749	NPC184933
Remote Similarity	0.6736	NPC73280
Remote Similarity	0.6723	NPC307682
Remote Similarity	0.6713	NPC77777
Remote Similarity	0.6701	NPC197335
Remote Similarity	0.6683	NPC473007
Remote Similarity	0.6683	NPC315542
Remote Similarity	0.6667	NPC243626
Remote Similarity	0.6667	NPC230313
Remote Similarity	0.6651	NPC207971
Remote Similarity	0.665	NPC477527
Remote Similarity	0.6634	NPC473008
Remote Similarity	0.6619	NPC268077
Remote Similarity	0.6606	NPC475609
Remote Similarity	0.6599	NPC475421
Remote Similarity	0.6587	NPC67904
Remote Similarity	0.6585	NPC198401
Remote Similarity	0.6579	NPC93653
Remote Similarity	0.6567	NPC87391
Remote Similarity	0.6562	NPC299582
Remote Similarity	0.6562	NPC254700
Remote Similarity	0.655	NPC302235
Remote Similarity	0.654	NPC257511
Remote Similarity	0.6538	NPC308197
Remote Similarity	0.6535	NPC21425
Remote Similarity	0.6533	NPC288305
Remote Similarity	0.6524	NPC311357
Remote Similarity	0.6513	NPC471648
Remote Similarity	0.651	NPC472923
Remote Similarity	0.65	NPC470112
Remote Similarity	0.65	NPC167763
Remote Similarity	0.65	NPC470903
Remote Similarity	0.6485	NPC262725
Remote Similarity	0.6482	NPC85613
Remote Similarity	0.6481	NPC127996
Remote Similarity	0.648	NPC138365
Remote Similarity	0.6474	NPC287757
Remote Similarity	0.6474	NPC319320
Remote Similarity	0.6462	NPC473422
Remote Similarity	0.6458	NPC191863
Remote Similarity	0.6458	NPC133470
Remote Similarity	0.6458	NPC289776
Remote Similarity	0.6452	NPC324081
Remote Similarity	0.6452	NPC473006
Remote Similarity	0.6445	NPC473005
Remote Similarity	0.6436	NPC299806
Remote Similarity	0.6432	NPC105717
Remote Similarity	0.6429	NPC138830
Remote Similarity	0.6425	NPC29650
Remote Similarity	0.6419	NPC477160
Remote Similarity	0.6415	NPC473460
Remote Similarity	0.6411	NPC100863
Remote Similarity	0.6411	NPC71124
Remote Similarity	0.641	NPC315388
Remote Similarity	0.6398	NPC132771
Remote Similarity	0.6394	NPC108847
Remote Similarity	0.639	NPC473569
Remote Similarity	0.6368	NPC148124
Remote Similarity	0.6364	NPC242000
Remote Similarity	0.6364	NPC279871
Remote Similarity	0.6359	NPC22476
Remote Similarity	0.6355	NPC477161
Remote Similarity	0.6345	NPC471604
Remote Similarity	0.6343	NPC124776
Remote Similarity	0.6343	NPC250476
Remote Similarity	0.6329	NPC204970
Remote Similarity	0.6327	NPC186617
Remote Similarity	0.6324	NPC81026
Remote Similarity	0.6323	NPC99724
Remote Similarity	0.6319	NPC476475
Remote Similarity	0.6318	NPC5167
Remote Similarity	0.6318	NPC168486
Remote Similarity	0.6318	NPC222592
Remote Similarity	0.6318	NPC234772
Remote Similarity	0.6313	NPC470392
Remote Similarity	0.6311	NPC474059
Remote Similarity	0.6308	NPC14339
Remote Similarity	0.6307	NPC218323
Remote Similarity	0.6306	NPC288110
Remote Similarity	0.6303	NPC5374
Remote Similarity	0.6298	NPC254957
Remote Similarity	0.6298	NPC196708
Remote Similarity	0.6296	NPC286551
Remote Similarity	0.6295	NPC478141
Remote Similarity	0.6294	NPC473693
Remote Similarity	0.6294	NPC471568
Remote Similarity	0.6292	NPC231382
Remote Similarity	0.6287	NPC472163
Remote Similarity	0.6284	NPC471532
Remote Similarity	0.6275	NPC322621
Remote Similarity	0.627	NPC266741
Remote Similarity	0.627	NPC168750
Remote Similarity	0.6269	NPC194671
Remote Similarity	0.6269	NPC269750
Remote Similarity	0.6269	NPC321211
Remote Similarity	0.6267	NPC471561
Remote Similarity	0.6262	NPC41216
Remote Similarity	0.6257	NPC257390
Remote Similarity	0.6256	NPC10732
Remote Similarity	0.6256	NPC159815
Remote Similarity	0.6256	NPC248903
Remote Similarity	0.625	NPC46259
Remote Similarity	0.625	NPC189724
Remote Similarity	0.625	NPC83289
Remote Similarity	0.625	NPC212850
Remote Similarity	0.6239	NPC122886
Remote Similarity	0.6238	NPC166169
Remote Similarity	0.6236	NPC283079
Remote Similarity	0.6233	NPC222046
Remote Similarity	0.6233	NPC87714
Remote Similarity	0.6232	NPC174629
Remote Similarity	0.6231	NPC307640
Remote Similarity	0.623	NPC319645
Remote Similarity	0.6225	NPC471049
Remote Similarity	0.6225	NPC471050
Remote Similarity	0.6225	NPC471048
Remote Similarity	0.6224	NPC469479
Remote Similarity	0.6211	NPC26928
Remote Similarity	0.6209	NPC314948
Remote Similarity	0.6202	NPC473407
Remote Similarity	0.6202	NPC1820
Remote Similarity	0.6202	NPC473378
Remote Similarity	0.62	NPC164608
Remote Similarity	0.6193	NPC314861
Remote Similarity	0.6178	NPC39431
Remote Similarity	0.6176	NPC220961
Remote Similarity	0.6172	NPC165538
Remote Similarity	0.6166	NPC56635
Remote Similarity	0.6166	NPC207675
Remote Similarity	0.6166	NPC212699
Remote Similarity	0.6165	NPC149571
Remote Similarity	0.6162	NPC469505
Remote Similarity	0.6158	NPC283810
Remote Similarity	0.6158	NPC153554
Remote Similarity	0.6158	NPC144691
Remote Similarity	0.6158	NPC136453
Remote Similarity	0.6158	NPC214239
Remote Similarity	0.6154	NPC122427
Remote Similarity	0.6154	NPC45389
Remote Similarity	0.615	NPC248670
Remote Similarity	0.615	NPC306804
Remote Similarity	0.615	NPC137627
Remote Similarity	0.6146	NPC294951
Remote Similarity	0.6143	NPC203972
Remote Similarity	0.6142	NPC24954
Remote Similarity	0.6137	NPC291173
Remote Similarity	0.6133	NPC128115
Remote Similarity	0.6132	NPC478049
Remote Similarity	0.6131	NPC474858
Remote Similarity	0.6129	NPC195787
Remote Similarity	0.6129	NPC246140
Remote Similarity	0.6127	NPC270301
Remote Similarity	0.6124	NPC239990
Remote Similarity	0.6124	NPC89923
Remote Similarity	0.6124	NPC152850
Remote Similarity	0.6124	NPC105114
Remote Similarity	0.6124	NPC71933
Remote Similarity	0.6122	NPC199737
Remote Similarity	0.6122	NPC257763
Remote Similarity	0.6121	NPC323752
Remote Similarity	0.6121	NPC323198
Remote Similarity	0.6119	NPC155506
Remote Similarity	0.6119	NPC158277
Remote Similarity	0.6119	NPC26108
Remote Similarity	0.6119	NPC159767
Remote Similarity	0.6117	NPC102760
Remote Similarity	0.6117	NPC247298
Remote Similarity	0.6116	NPC303658
Remote Similarity	0.6114	NPC206372
Remote Similarity	0.6114	NPC473458
Remote Similarity	0.6114	NPC203424
Remote Similarity	0.6111	NPC184680
Remote Similarity	0.6111	NPC294516
Remote Similarity	0.6111	NPC107938
Remote Similarity	0.6111	NPC75498
Remote Similarity	0.6108	NPC287152
Remote Similarity	0.6108	NPC474815
Remote Similarity	0.6103	NPC112937
Remote Similarity	0.61	NPC89831
Remote Similarity	0.6099	NPC132308
Remote Similarity	0.6099	NPC471531
Remote Similarity	0.6096	NPC231924
Remote Similarity	0.6089	NPC129624

Drug Structure

NPD5112 OpenBabel08211706322D 41 42 0 0 1 0 0 0 0 0999 V2000 4.4573 -5.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1672 -6.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5983 -5.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5896 -2.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2243 -1.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9661 -3.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2354 -1.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0378 -4.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0406 -4.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6755 -4.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9773 -3.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6119 -2.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7554 -3.4972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4884 -4.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6011 -5.6061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4773 -4.0283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 -5.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1937 -5.1329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8245 -3.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6564 -1.9367 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.1964 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0624 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.3304 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9285 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0624 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3304 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4644 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9285 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7945 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1964 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5983 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7945 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 18 2 0 0 0 0 8 19 2 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 15 28 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 28 1 6 0 0 0 21 16 1 6 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 36 40 1 0 0 0 0 38 41 1 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	414.16
ALogP	-0.1437
MLogP	3.11
XLogP	3.64
HDA	5
HBD	0
Rotatable Bonds	11
TPSA	84.38
RO5 Violation	0