NPASS drugs

Drug Information

Drug ID:	NPD8076
Drug Name:	ZD-7349
Molecular Formula:	C37H60N12O8
Canonical SMILES:	NC(=N)NCCC[C@H]1N=C(O)[C@@H](N=C(O)[C@H](CC(=O)O)N=C(O)[C@@H](N=C([C@@H](N(C(=O)[C@H](N=C1O)CCCNC(=N)N)C)Cc1ccccc1)O)CC(C)C)C(C)C
Standard InCHI:	InChI=1S/C37H60N12O8/c1-20(2)17-25-31(53)46-26(19-28(50)51)32(54)48-29(21(3)4)34(56)44-23(13-9-15-42-36(38)39)30(52)45-24(14-10-16-43-37(40)41)35(57)49(5)27(33(55)47-25)18-22-11-7-6-8-12-22/h6-8,11-12,20-21,23-27,29H,9-10,13-19H2,1-5H3,(H,44,56)(H,45,52)(H,46,53)(H,47,55)(H,48,54)(H,50,51)(H4,38,39,42)(H4,40,41,43)/t23-,24-,25+,26+,27+,29+/m1/s1
Standard InCHIKey:	ITSLWDIDZVSBNW-BISUKRMJSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8076

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	109
0.1-0.2	694
0.2-0.3	4193
0.3-0.4	17156
0.4-0.5	7045
0.5-0.6	1208
0.6-0.7	297
0.7-0.8	169
0.8-0.85	14
0.85-0.9	5
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	0.8633	NPC132636
High Similarity	0.8621	NPC300443
High Similarity	0.8523	NPC62104
High Similarity	0.8523	NPC24617
High Similarity	0.8523	NPC1390
Intermediate Similarity	0.8467	NPC114806
Intermediate Similarity	0.8456	NPC324850
Intermediate Similarity	0.8357	NPC314835
Intermediate Similarity	0.8345	NPC311658
Intermediate Similarity	0.8301	NPC210377
Intermediate Similarity	0.8301	NPC5719
Intermediate Similarity	0.8301	NPC22883
Intermediate Similarity	0.8301	NPC217804
Intermediate Similarity	0.8247	NPC15068
Intermediate Similarity	0.8194	NPC63040
Intermediate Similarity	0.8089	NPC198254
Intermediate Similarity	0.8089	NPC274198
Intermediate Similarity	0.8074	NPC71684
Intermediate Similarity	0.8027	NPC314114
Intermediate Similarity	0.7985	NPC470546
Intermediate Similarity	0.7975	NPC276506
Intermediate Similarity	0.7959	NPC322878
Intermediate Similarity	0.7959	NPC315266
Intermediate Similarity	0.7917	NPC471264
Intermediate Similarity	0.7917	NPC471265
Intermediate Similarity	0.7914	NPC477937
Intermediate Similarity	0.7911	NPC129486
Intermediate Similarity	0.791	NPC470545
Intermediate Similarity	0.7888	NPC196243
Intermediate Similarity	0.7868	NPC200964
Intermediate Similarity	0.7842	NPC101719
Intermediate Similarity	0.7836	NPC470544
Intermediate Similarity	0.7826	NPC6975
Intermediate Similarity	0.7823	NPC77905
Intermediate Similarity	0.7817	NPC130309
Intermediate Similarity	0.7817	NPC255447
Intermediate Similarity	0.7808	NPC239762
Intermediate Similarity	0.7808	NPC476259
Intermediate Similarity	0.7808	NPC163392
Intermediate Similarity	0.7801	NPC111428
Intermediate Similarity	0.7798	NPC240130
Intermediate Similarity	0.7798	NPC61332
Intermediate Similarity	0.7778	NPC141050
Intermediate Similarity	0.777	NPC222466
Intermediate Similarity	0.7764	NPC475532
Intermediate Similarity	0.7755	NPC168113
Intermediate Similarity	0.7748	NPC2501
Intermediate Similarity	0.7746	NPC300315
Intermediate Similarity	0.773	NPC319766
Intermediate Similarity	0.7727	NPC469903
Intermediate Similarity	0.7727	NPC473580
Intermediate Similarity	0.7718	NPC316008
Intermediate Similarity	0.7718	NPC313867
Intermediate Similarity	0.7716	NPC165285
Intermediate Similarity	0.7712	NPC473341
Intermediate Similarity	0.7708	NPC287401
Intermediate Similarity	0.7703	NPC176226
Intermediate Similarity	0.7703	NPC197682
Intermediate Similarity	0.7697	NPC475168
Intermediate Similarity	0.7697	NPC473404
Intermediate Similarity	0.7697	NPC7817
Intermediate Similarity	0.7681	NPC202521
Intermediate Similarity	0.7669	NPC474584
Intermediate Similarity	0.7667	NPC314358
Intermediate Similarity	0.7651	NPC315283
Intermediate Similarity	0.7651	NPC476978
Intermediate Similarity	0.7651	NPC52748
Intermediate Similarity	0.7651	NPC314388
Intermediate Similarity	0.7643	NPC469901
Intermediate Similarity	0.7643	NPC469902
Intermediate Similarity	0.7643	NPC22746
Intermediate Similarity	0.7643	NPC469243
Intermediate Similarity	0.7636	NPC153554
Intermediate Similarity	0.7635	NPC263493
Intermediate Similarity	0.7635	NPC269398
Intermediate Similarity	0.7628	NPC197743
Intermediate Similarity	0.7628	NPC297145
Intermediate Similarity	0.7619	NPC98424
Intermediate Similarity	0.7619	NPC470884
Intermediate Similarity	0.7619	NPC178662
Intermediate Similarity	0.7619	NPC476133
Intermediate Similarity	0.7619	NPC92784
Intermediate Similarity	0.7609	NPC476990
Intermediate Similarity	0.76	NPC209509
Intermediate Similarity	0.7597	NPC122590
Intermediate Similarity	0.7594	NPC329011
Intermediate Similarity	0.7584	NPC139326
Intermediate Similarity	0.758	NPC469898
Intermediate Similarity	0.7578	NPC473000
Intermediate Similarity	0.7574	NPC239357
Intermediate Similarity	0.7571	NPC46427
Intermediate Similarity	0.7562	NPC61004
Intermediate Similarity	0.7552	NPC473322
Intermediate Similarity	0.7548	NPC470902
Intermediate Similarity	0.7532	NPC475544
Intermediate Similarity	0.7532	NPC471527
Intermediate Similarity	0.7515	NPC473001
Intermediate Similarity	0.75	NPC17698
Intermediate Similarity	0.75	NPC197470
Intermediate Similarity	0.75	NPC223207
Intermediate Similarity	0.75	NPC252878
Intermediate Similarity	0.7483	NPC5620
Intermediate Similarity	0.7481	NPC327481
Intermediate Similarity	0.7455	NPC469900
Intermediate Similarity	0.7453	NPC290755
Intermediate Similarity	0.7453	NPC304074
Intermediate Similarity	0.7453	NPC471771
Intermediate Similarity	0.7451	NPC471820
Intermediate Similarity	0.7451	NPC471821
Intermediate Similarity	0.745	NPC48202
Intermediate Similarity	0.7432	NPC127741
Intermediate Similarity	0.7432	NPC68865
Intermediate Similarity	0.7427	NPC102959
Intermediate Similarity	0.7426	NPC33742
Intermediate Similarity	0.74	NPC469426
Intermediate Similarity	0.74	NPC469427
Intermediate Similarity	0.7384	NPC60516
Intermediate Similarity	0.7379	NPC200589
Intermediate Similarity	0.7375	NPC73655
Intermediate Similarity	0.7372	NPC56685
Intermediate Similarity	0.7362	NPC469904
Intermediate Similarity	0.7353	NPC276949
Intermediate Similarity	0.7353	NPC35850
Intermediate Similarity	0.7351	NPC161069
Intermediate Similarity	0.7338	NPC105717
Intermediate Similarity	0.7338	NPC240848
Intermediate Similarity	0.7325	NPC473002
Intermediate Similarity	0.7321	NPC472999
Intermediate Similarity	0.7314	NPC477638
Intermediate Similarity	0.7314	NPC477632
Intermediate Similarity	0.7312	NPC473003
Intermediate Similarity	0.731	NPC311753
Intermediate Similarity	0.729	NPC129666
Intermediate Similarity	0.7283	NPC477636
Intermediate Similarity	0.7267	NPC94862
Intermediate Similarity	0.7257	NPC302715
Intermediate Similarity	0.7256	NPC280022
Intermediate Similarity	0.7222	NPC47667
Intermediate Similarity	0.7219	NPC268841
Intermediate Similarity	0.7219	NPC307357
Intermediate Similarity	0.7219	NPC475409
Intermediate Similarity	0.7219	NPC46098
Intermediate Similarity	0.7219	NPC475564
Intermediate Similarity	0.7219	NPC170302
Intermediate Similarity	0.7214	NPC314992
Intermediate Similarity	0.7212	NPC46009
Intermediate Similarity	0.7208	NPC262077
Intermediate Similarity	0.72	NPC477631
Intermediate Similarity	0.7197	NPC162104
Intermediate Similarity	0.7194	NPC14672
Intermediate Similarity	0.7194	NPC285926
Intermediate Similarity	0.7194	NPC315276
Intermediate Similarity	0.7191	NPC477550
Intermediate Similarity	0.7191	NPC477552
Intermediate Similarity	0.7188	NPC326349
Intermediate Similarity	0.7188	NPC323336
Intermediate Similarity	0.7181	NPC248283
Intermediate Similarity	0.7162	NPC246079
Intermediate Similarity	0.7161	NPC225648
Intermediate Similarity	0.7161	NPC329761
Intermediate Similarity	0.7161	NPC138775
Intermediate Similarity	0.716	NPC119652
Intermediate Similarity	0.716	NPC97526
Intermediate Similarity	0.7152	NPC286551
Intermediate Similarity	0.7152	NPC89489
Intermediate Similarity	0.7132	NPC319579
Intermediate Similarity	0.7124	NPC468984
Intermediate Similarity	0.7111	NPC477551
Intermediate Similarity	0.7108	NPC475204
Intermediate Similarity	0.7108	NPC40234
Intermediate Similarity	0.7108	NPC475123
Intermediate Similarity	0.7101	NPC473546
Intermediate Similarity	0.7091	NPC328649
Intermediate Similarity	0.7083	NPC175726
Intermediate Similarity	0.7083	NPC474082
Intermediate Similarity	0.7079	NPC477639
Intermediate Similarity	0.7071	NPC2265
Intermediate Similarity	0.7055	NPC241794
Intermediate Similarity	0.7051	NPC145113
Intermediate Similarity	0.7051	NPC135121
Intermediate Similarity	0.7044	NPC5194
Intermediate Similarity	0.7044	NPC261934
Intermediate Similarity	0.7041	NPC50016
Intermediate Similarity	0.7032	NPC201244
Intermediate Similarity	0.7032	NPC477217
Intermediate Similarity	0.7021	NPC169328
Intermediate Similarity	0.7017	NPC469443
Intermediate Similarity	0.7015	NPC67043
Remote Similarity	0.6992	NPC164859
Remote Similarity	0.6982	NPC471165
Remote Similarity	0.6982	NPC477462
Remote Similarity	0.6972	NPC237420
Remote Similarity	0.6972	NPC310467
Remote Similarity	0.697	NPC63931
Remote Similarity	0.697	NPC189116
Remote Similarity	0.6966	NPC35996
Remote Similarity	0.6957	NPC244509
Remote Similarity	0.6946	NPC66490
Remote Similarity	0.6943	NPC16188
Remote Similarity	0.6937	NPC262166

Drug Structure

NPD8076 OpenBabel08211712042D 71 72 0 0 1 0 0 0 0 0999 V2000 -1.9426 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 -3.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1104 3.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9646 1.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9335 0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9335 -0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5168 3.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 -0.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2252 0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 4.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5168 2.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 5.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 3.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 -3.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5168 -1.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1104 -1.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 -3.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1104 2.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2252 -0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 3.3331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3373 1.9131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7968 -2.3468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2563 -0.9268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3373 -0.9268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1104 -2.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2563 1.9131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8255 3.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 -2.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5936 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 -1.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6223 2.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2343 5.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2252 5.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2343 4.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 6.2920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 4.8720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2252 6.3515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 6.2920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 4.8720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 2.6687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6223 -1.6824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 -2.1755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5936 0.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2563 -2.8994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9646 -2.8994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 4.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1054 -3.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5649 -0.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 -2.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2563 3.4242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 1.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 4.3194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 5.7988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 7.2783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9335 5.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 6.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 6.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 7.2783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5168 5.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9646 -3.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 4.2599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 -3.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1989 0.5843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -2.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9189 4.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 5 49 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 19 28 1 0 0 0 0 23 13 1 6 0 0 0 23 30 1 0 0 0 0 23 44 1 0 0 0 0 24 14 1 6 0 0 0 24 35 1 0 0 0 0 24 45 1 0 0 0 0 25 17 1 1 0 0 0 25 31 1 0 0 0 0 25 47 1 0 0 0 0 26 19 1 1 0 0 0 26 32 1 0 0 0 0 26 46 1 0 0 0 0 27 18 1 1 0 0 0 27 33 1 0 0 0 0 27 49 1 0 0 0 0 28 50 2 0 0 0 0 28 51 1 0 0 0 0 29 21 1 1 0 0 0 29 34 1 0 0 0 0 29 48 1 0 0 0 0 30 45 2 3 0 0 0 30 52 1 0 0 0 0 31 46 2 3 0 0 0 31 53 1 0 0 0 0 32 48 2 3 0 0 0 32 54 1 0 0 0 0 33 47 2 3 0 0 0 33 55 1 0 0 0 0 34 44 2 3 0 0 0 34 56 1 0 0 0 0 35 49 1 0 0 0 0 35 57 2 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 36 42 1 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 37 43 1 0 0 0 0 38 58 1 0 0 0 0 39 59 1 0 0 0 0 39 60 1 0 0 0 0 40 61 1 0 0 0 0 41 62 1 0 0 0 0 41 63 1 0 0 0 0 42 64 1 0 0 0 0 43 65 1 0 0 0 0 51 66 1 0 0 0 0 52 67 1 0 0 0 0 53 68 1 0 0 0 0 54 69 1 0 0 0 0 55 70 1 0 0 0 0 56 71 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006460
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	800.47
ALogP	-2.6921
MLogP	3.33
XLogP	3.502
HDA	20
HBD	12
Rotatable Bonds	30
TPSA	344.36
RO5 Violation	3