NPASS drugs

Drug Information

Drug ID:	NPD8091
Drug Name:	Tariquidar
Molecular Formula:	C38H38N4O6
Canonical SMILES:	COc1cc(C(=O)Nc2ccc(cc2)CCN2CCc3c(C2)cc(c(c3)OC)OC)c(cc1OC)N=C(c1cnc2c(c1)cccc2)O
Standard InCHI:	InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
Standard InCHIKey:	LGGHDPFKSSRQNS-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8091

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	406
0.1-0.2	2213
0.2-0.3	9278
0.3-0.4	3823
0.4-0.5	10632
0.5-0.6	2939
0.6-0.7	1304
0.7-0.8	290
0.8-0.85	3
0.85-0.9	2
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	0.8802	NPC132385
High Similarity	0.8536	NPC270515
Intermediate Similarity	0.8333	NPC208522
Intermediate Similarity	0.8122	NPC146976
Intermediate Similarity	0.8079	NPC236668
Intermediate Similarity	0.7992	NPC49547
Intermediate Similarity	0.7992	NPC303374
Intermediate Similarity	0.7983	NPC24019
Intermediate Similarity	0.7975	NPC74575
Intermediate Similarity	0.7957	NPC210434
Intermediate Similarity	0.7925	NPC253675
Intermediate Similarity	0.7893	NPC477549
Intermediate Similarity	0.7893	NPC295228
Intermediate Similarity	0.7884	NPC172222
Intermediate Similarity	0.7879	NPC202605
Intermediate Similarity	0.7879	NPC112206
Intermediate Similarity	0.787	NPC290689
Intermediate Similarity	0.7866	NPC246381
Intermediate Similarity	0.7846	NPC15406
Intermediate Similarity	0.781	NPC22481
Intermediate Similarity	0.7807	NPC476581
Intermediate Similarity	0.7807	NPC16452
Intermediate Similarity	0.7807	NPC36229
Intermediate Similarity	0.7796	NPC41501
Intermediate Similarity	0.7792	NPC470020
Intermediate Similarity	0.7782	NPC470018
Intermediate Similarity	0.7778	NPC90875
Intermediate Similarity	0.7764	NPC210296
Intermediate Similarity	0.7743	NPC476582
Intermediate Similarity	0.7743	NPC4071
Intermediate Similarity	0.7743	NPC476578
Intermediate Similarity	0.7743	NPC100734
Intermediate Similarity	0.7743	NPC88923
Intermediate Similarity	0.7743	NPC315634
Intermediate Similarity	0.7727	NPC201508
Intermediate Similarity	0.7714	NPC189903
Intermediate Similarity	0.7714	NPC182907
Intermediate Similarity	0.7699	NPC322482
Intermediate Similarity	0.7695	NPC233334
Intermediate Similarity	0.7686	NPC278525
Intermediate Similarity	0.7675	NPC31930
Intermediate Similarity	0.7673	NPC108342
Intermediate Similarity	0.7659	NPC183537
Intermediate Similarity	0.7657	NPC280272
Intermediate Similarity	0.7656	NPC89549
Intermediate Similarity	0.7645	NPC471762
Intermediate Similarity	0.7645	NPC66777
Intermediate Similarity	0.7642	NPC470022
Intermediate Similarity	0.7631	NPC142385
Intermediate Similarity	0.7617	NPC266931
Intermediate Similarity	0.7611	NPC101350
Intermediate Similarity	0.7603	NPC157931
Intermediate Similarity	0.7592	NPC255800
Intermediate Similarity	0.7592	NPC96584
Intermediate Similarity	0.7589	NPC137353
Intermediate Similarity	0.7589	NPC77878
Intermediate Similarity	0.7588	NPC191489
Intermediate Similarity	0.7586	NPC193238
Intermediate Similarity	0.7579	NPC91868
Intermediate Similarity	0.7579	NPC63971
Intermediate Similarity	0.7574	NPC53069
Intermediate Similarity	0.7574	NPC202768
Intermediate Similarity	0.7574	NPC296482
Intermediate Similarity	0.7574	NPC316981
Intermediate Similarity	0.7571	NPC235685
Intermediate Similarity	0.7562	NPC214980
Intermediate Similarity	0.7556	NPC195268
Intermediate Similarity	0.7556	NPC133140
Intermediate Similarity	0.7552	NPC122436
Intermediate Similarity	0.7549	NPC134637
Intermediate Similarity	0.7549	NPC284685
Intermediate Similarity	0.754	NPC166722
Intermediate Similarity	0.7539	NPC478083
Intermediate Similarity	0.7531	NPC478078
Intermediate Similarity	0.753	NPC124313
Intermediate Similarity	0.753	NPC473187
Intermediate Similarity	0.752	NPC72905
Intermediate Similarity	0.752	NPC84164
Intermediate Similarity	0.752	NPC207283
Intermediate Similarity	0.7511	NPC313189
Intermediate Similarity	0.751	NPC477112
Intermediate Similarity	0.748	NPC119134
Intermediate Similarity	0.7461	NPC329982
Intermediate Similarity	0.746	NPC470017
Intermediate Similarity	0.7458	NPC74360
Intermediate Similarity	0.7458	NPC193267
Intermediate Similarity	0.7458	NPC213530
Intermediate Similarity	0.7451	NPC473188
Intermediate Similarity	0.7427	NPC276657
Intermediate Similarity	0.7426	NPC171409
Intermediate Similarity	0.7426	NPC96405
Intermediate Similarity	0.7417	NPC173080
Intermediate Similarity	0.7415	NPC309845
Intermediate Similarity	0.7395	NPC162530
Intermediate Similarity	0.7379	NPC329631
Intermediate Similarity	0.7377	NPC473449
Intermediate Similarity	0.7375	NPC313327
Intermediate Similarity	0.7368	NPC260434
Intermediate Similarity	0.7366	NPC118121
Intermediate Similarity	0.7366	NPC216612
Intermediate Similarity	0.7366	NPC220851
Intermediate Similarity	0.7364	NPC237740
Intermediate Similarity	0.7362	NPC107123
Intermediate Similarity	0.7362	NPC135549
Intermediate Similarity	0.7362	NPC178858
Intermediate Similarity	0.7362	NPC475666
Intermediate Similarity	0.7358	NPC311906
Intermediate Similarity	0.7355	NPC472099
Intermediate Similarity	0.7352	NPC188400
Intermediate Similarity	0.735	NPC285558
Intermediate Similarity	0.7344	NPC100079
Intermediate Similarity	0.7344	NPC23614
Intermediate Similarity	0.7344	NPC204446
Intermediate Similarity	0.7339	NPC207686
Intermediate Similarity	0.7328	NPC234197
Intermediate Similarity	0.7325	NPC60621
Intermediate Similarity	0.7323	NPC81939
Intermediate Similarity	0.7322	NPC271215
Intermediate Similarity	0.7322	NPC149471
Intermediate Similarity	0.7311	NPC208284
Intermediate Similarity	0.7311	NPC87413
Intermediate Similarity	0.7309	NPC473105
Intermediate Similarity	0.7303	NPC469727
Intermediate Similarity	0.7302	NPC116701
Intermediate Similarity	0.7302	NPC475816
Intermediate Similarity	0.73	NPC174758
Intermediate Similarity	0.7296	NPC45048
Intermediate Similarity	0.7295	NPC122463
Intermediate Similarity	0.7292	NPC235076
Intermediate Similarity	0.7291	NPC6786
Intermediate Similarity	0.7291	NPC473183
Intermediate Similarity	0.728	NPC219087
Intermediate Similarity	0.7273	NPC477066
Intermediate Similarity	0.727	NPC9482
Intermediate Similarity	0.7269	NPC53534
Intermediate Similarity	0.7269	NPC475720
Intermediate Similarity	0.7269	NPC167860
Intermediate Similarity	0.7269	NPC474192
Intermediate Similarity	0.7269	NPC471304
Intermediate Similarity	0.7269	NPC188420
Intermediate Similarity	0.7269	NPC123976
Intermediate Similarity	0.7265	NPC135887
Intermediate Similarity	0.7265	NPC199277
Intermediate Similarity	0.7259	NPC279589
Intermediate Similarity	0.7258	NPC326363
Intermediate Similarity	0.7257	NPC82548
Intermediate Similarity	0.7257	NPC171787
Intermediate Similarity	0.7255	NPC78609
Intermediate Similarity	0.7253	NPC477019
Intermediate Similarity	0.7247	NPC257851
Intermediate Similarity	0.7245	NPC227824
Intermediate Similarity	0.7244	NPC478081
Intermediate Similarity	0.7243	NPC46451
Intermediate Similarity	0.7236	NPC21638
Intermediate Similarity	0.7235	NPC152620
Intermediate Similarity	0.7231	NPC27041
Intermediate Similarity	0.7231	NPC305984
Intermediate Similarity	0.7231	NPC478080
Intermediate Similarity	0.7231	NPC473513
Intermediate Similarity	0.7229	NPC477531
Intermediate Similarity	0.7228	NPC473639
Intermediate Similarity	0.7227	NPC469734
Intermediate Similarity	0.7222	NPC472061
Intermediate Similarity	0.7222	NPC184680
Intermediate Similarity	0.7218	NPC252251
Intermediate Similarity	0.7218	NPC478009
Intermediate Similarity	0.7218	NPC194740
Intermediate Similarity	0.7215	NPC183777
Intermediate Similarity	0.7214	NPC216369
Intermediate Similarity	0.7213	NPC150239
Intermediate Similarity	0.7213	NPC174049
Intermediate Similarity	0.7211	NPC39370
Intermediate Similarity	0.7211	NPC473184
Intermediate Similarity	0.7208	NPC264176
Intermediate Similarity	0.7208	NPC315499
Intermediate Similarity	0.7208	NPC251160
Intermediate Similarity	0.7206	NPC24370
Intermediate Similarity	0.7206	NPC319232
Intermediate Similarity	0.7205	NPC475844
Intermediate Similarity	0.7202	NPC264285
Intermediate Similarity	0.7202	NPC96321
Intermediate Similarity	0.7202	NPC46561
Intermediate Similarity	0.7202	NPC473041
Intermediate Similarity	0.7202	NPC473822
Intermediate Similarity	0.7198	NPC90229
Intermediate Similarity	0.7198	NPC17437
Intermediate Similarity	0.7194	NPC470785
Intermediate Similarity	0.7194	NPC470784
Intermediate Similarity	0.7189	NPC209174
Intermediate Similarity	0.7179	NPC260909
Intermediate Similarity	0.7176	NPC478082
Intermediate Similarity	0.7176	NPC477067
Intermediate Similarity	0.7172	NPC17565
Intermediate Similarity	0.7171	NPC323752
Intermediate Similarity	0.7166	NPC179287
Intermediate Similarity	0.7165	NPC478045
Intermediate Similarity	0.716	NPC217176
Intermediate Similarity	0.7159	NPC195788
Intermediate Similarity	0.7159	NPC237901
Intermediate Similarity	0.7155	NPC174672

Drug Structure

NPD8091 OpenBabel08211713002D 50 55 0 0 0 0 0 0 0 0999 V2000 9.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 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 7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 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 -4.3301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 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 0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 45 1 0 0 0 0 2 46 1 0 0 0 0 3 47 1 0 0 0 0 4 48 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 26 2 0 0 0 0 8 31 2 0 0 0 0 9 11 1 0 0 0 0 9 24 2 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 29 2 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 42 1 0 0 0 0 16 42 1 0 0 0 0 17 26 1 0 0 0 0 17 27 2 0 0 0 0 18 25 2 0 0 0 0 18 33 1 0 0 0 0 19 28 2 0 0 0 0 19 34 1 0 0 0 0 20 30 2 0 0 0 0 20 35 1 0 0 0 0 21 32 2 0 0 0 0 21 36 1 0 0 0 0 22 27 1 0 0 0 0 22 39 2 0 0 0 0 23 28 1 0 0 0 0 23 42 1 0 0 0 0 25 28 1 0 0 0 0 26 31 1 0 0 0 0 27 37 1 0 0 0 0 29 40 1 0 0 0 0 30 32 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 32 41 1 0 0 0 0 33 34 2 0 0 0 0 33 45 1 0 0 0 0 34 46 1 0 0 0 0 35 36 2 0 0 0 0 35 47 1 0 0 0 0 36 48 1 0 0 0 0 37 41 2 3 0 0 0 37 43 1 0 0 0 0 38 40 1 0 0 0 0 38 44 2 0 0 0 0 40 49 1 0 0 0 0 43 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000295
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	148201
ChEBI
CAS Number

Drug Properties

Molecular Weight	646.28
ALogP	-0.3644
MLogP	4.54
XLogP	6.569
HDA	6
HBD	2
Rotatable Bonds	17
TPSA	114.74
RO5 Violation	2