NPASS drugs

Drug Information

Drug ID:	NPD7728
Drug Name:
Molecular Formula:	C32H43N5O4
Canonical SMILES:	CN[C@H](C(=N[C@H]1CN(CC[C@@H]2N(C1=O)[C@@H](CC2)C(=NC(c1ccccc1)c1ccccc1)O)C(=O)CC(C)C)O)C
Standard InCHI:	InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1
Standard InCHIKey:	LSXUTRRVVSPWDZ-MKKUMYSQSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7728

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	120
0.1-0.2	733
0.2-0.3	4372
0.3-0.4	15580
0.4-0.5	7456
0.5-0.6	2072
0.6-0.7	423
0.7-0.8	119
0.8-0.85	15
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	0.8473	NPC71684
Intermediate Similarity	0.8385	NPC470546
Intermediate Similarity	0.8372	NPC470544
Intermediate Similarity	0.8321	NPC255447
Intermediate Similarity	0.8308	NPC470545
Intermediate Similarity	0.8258	NPC200964
Intermediate Similarity	0.8209	NPC6975
Intermediate Similarity	0.8195	NPC202521
Intermediate Similarity	0.8175	NPC473322
Intermediate Similarity	0.8175	NPC111428
Intermediate Similarity	0.812	NPC476990
Intermediate Similarity	0.8116	NPC200589
Intermediate Similarity	0.8074	NPC46427
Intermediate Similarity	0.8014	NPC141050
Intermediate Similarity	0.8	NPC252878
Intermediate Similarity	0.7986	NPC300315
Intermediate Similarity	0.7972	NPC132636
Intermediate Similarity	0.7956	NPC101719
Intermediate Similarity	0.7947	NPC469903
Intermediate Similarity	0.7929	NPC130309
Intermediate Similarity	0.7883	NPC22746
Intermediate Similarity	0.7883	NPC222466
Intermediate Similarity	0.7823	NPC209509
Intermediate Similarity	0.7817	NPC287401
Intermediate Similarity	0.7778	NPC471264
Intermediate Similarity	0.7778	NPC471265
Intermediate Similarity	0.7763	NPC473002
Intermediate Similarity	0.7742	NPC469902
Intermediate Similarity	0.7742	NPC473003
Intermediate Similarity	0.7703	NPC315266
Intermediate Similarity	0.7697	NPC122590
Intermediate Similarity	0.7687	NPC239357
Intermediate Similarity	0.7687	NPC285926
Intermediate Similarity	0.7687	NPC161069
Intermediate Similarity	0.7687	NPC315276
Intermediate Similarity	0.7687	NPC14672
Intermediate Similarity	0.7619	NPC476989
Intermediate Similarity	0.76	NPC16188
Intermediate Similarity	0.76	NPC311658
Intermediate Similarity	0.7568	NPC468984
Intermediate Similarity	0.7568	NPC77905
Intermediate Similarity	0.7566	NPC475168
Intermediate Similarity	0.7566	NPC7817
Intermediate Similarity	0.7537	NPC33742
Intermediate Similarity	0.7531	NPC475532
Intermediate Similarity	0.7517	NPC476978
Intermediate Similarity	0.7517	NPC248283
Intermediate Similarity	0.75	NPC269398
Intermediate Similarity	0.75	NPC263493
Intermediate Similarity	0.75	NPC324850
Intermediate Similarity	0.75	NPC2501
Intermediate Similarity	0.7485	NPC165285
Intermediate Similarity	0.7483	NPC178662
Intermediate Similarity	0.7483	NPC92784
Intermediate Similarity	0.7483	NPC476133
Intermediate Similarity	0.7483	NPC138775
Intermediate Similarity	0.7483	NPC98424
Intermediate Similarity	0.7483	NPC470884
Intermediate Similarity	0.7467	NPC322878
Intermediate Similarity	0.7467	NPC5620
Intermediate Similarity	0.7465	NPC319766
Intermediate Similarity	0.7453	NPC469904
Intermediate Similarity	0.7452	NPC469898
Intermediate Similarity	0.7419	NPC470902
Intermediate Similarity	0.7417	NPC262077
Intermediate Similarity	0.74	NPC52748
Intermediate Similarity	0.7394	NPC477937
Intermediate Similarity	0.7365	NPC89489
Intermediate Similarity	0.7358	NPC68650
Intermediate Similarity	0.7355	NPC202198
Intermediate Similarity	0.7351	NPC316008
Intermediate Similarity	0.7351	NPC313867
Intermediate Similarity	0.7346	NPC129486
Intermediate Similarity	0.7338	NPC473491
Intermediate Similarity	0.7333	NPC35850
Intermediate Similarity	0.7333	NPC276949
Intermediate Similarity	0.7329	NPC61004
Intermediate Similarity	0.7315	NPC163392
Intermediate Similarity	0.7315	NPC239762
Intermediate Similarity	0.7305	NPC175726
Intermediate Similarity	0.7305	NPC474082
Intermediate Similarity	0.7303	NPC314358
Intermediate Similarity	0.7297	NPC127741
Intermediate Similarity	0.7289	NPC473001
Intermediate Similarity	0.7285	NPC315283
Intermediate Similarity	0.7285	NPC314388
Intermediate Similarity	0.7284	NPC328649
Intermediate Similarity	0.7273	NPC254798
Intermediate Similarity	0.7273	NPC17698
Intermediate Similarity	0.7273	NPC129666
Intermediate Similarity	0.7259	NPC474584
Intermediate Similarity	0.725	NPC73655
Intermediate Similarity	0.725	NPC241794
Intermediate Similarity	0.7244	NPC56685
Intermediate Similarity	0.7244	NPC473341
Intermediate Similarity	0.7235	NPC307396
Intermediate Similarity	0.7233	NPC244336
Intermediate Similarity	0.7208	NPC471820
Intermediate Similarity	0.7208	NPC471821
Intermediate Similarity	0.719	NPC314114
Intermediate Similarity	0.7188	NPC471527
Intermediate Similarity	0.7188	NPC469901
Intermediate Similarity	0.7179	NPC233702
Intermediate Similarity	0.717	NPC323336
Intermediate Similarity	0.717	NPC326349
Intermediate Similarity	0.717	NPC197743
Intermediate Similarity	0.717	NPC297145
Intermediate Similarity	0.716	NPC189116
Intermediate Similarity	0.7152	NPC476268
Intermediate Similarity	0.7134	NPC473000
Intermediate Similarity	0.7134	NPC280022
Intermediate Similarity	0.7125	NPC1390
Intermediate Similarity	0.7125	NPC62104
Intermediate Similarity	0.7111	NPC319579
Intermediate Similarity	0.7105	NPC139326
Intermediate Similarity	0.7097	NPC105717
Intermediate Similarity	0.7097	NPC240848
Intermediate Similarity	0.7086	NPC476259
Intermediate Similarity	0.7081	NPC469243
Intermediate Similarity	0.707	NPC300443
Intermediate Similarity	0.707	NPC162104
Intermediate Similarity	0.7068	NPC327481
Intermediate Similarity	0.7066	NPC477462
Intermediate Similarity	0.7055	NPC63931
Intermediate Similarity	0.7044	NPC244509
Intermediate Similarity	0.7041	NPC119652
Intermediate Similarity	0.7041	NPC97526
Intermediate Similarity	0.7039	NPC168113
Intermediate Similarity	0.7032	NPC329761
Intermediate Similarity	0.7032	NPC225648
Intermediate Similarity	0.7025	NPC261934
Intermediate Similarity	0.7025	NPC5194
Intermediate Similarity	0.7025	NPC262166
Intermediate Similarity	0.7013	NPC471680
Remote Similarity	0.6993	NPC197682
Remote Similarity	0.6993	NPC176226
Remote Similarity	0.6988	NPC198254
Remote Similarity	0.6988	NPC274198
Remote Similarity	0.6977	NPC473501
Remote Similarity	0.6977	NPC475439
Remote Similarity	0.6975	NPC475544
Remote Similarity	0.6954	NPC68865
Remote Similarity	0.6951	NPC5719
Remote Similarity	0.6951	NPC217804
Remote Similarity	0.6951	NPC223207
Remote Similarity	0.6951	NPC22883
Remote Similarity	0.6951	NPC210377
Remote Similarity	0.6943	NPC13470
Remote Similarity	0.6943	NPC283783
Remote Similarity	0.6928	NPC469427
Remote Similarity	0.6928	NPC469426
Remote Similarity	0.6923	NPC469900
Remote Similarity	0.6918	NPC286551
Remote Similarity	0.6914	NPC319320
Remote Similarity	0.6914	NPC24617
Remote Similarity	0.6914	NPC287757
Remote Similarity	0.6913	NPC246079
Remote Similarity	0.6909	NPC290755
Remote Similarity	0.6909	NPC254700
Remote Similarity	0.6909	NPC471771
Remote Similarity	0.6909	NPC304074
Remote Similarity	0.6909	NPC15068
Remote Similarity	0.6908	NPC313694
Remote Similarity	0.6908	NPC242159
Remote Similarity	0.6899	NPC25565
Remote Similarity	0.6887	NPC314835
Remote Similarity	0.6886	NPC276506
Remote Similarity	0.6871	NPC114806
Remote Similarity	0.6867	NPC63040
Remote Similarity	0.6867	NPC141957
Remote Similarity	0.6867	NPC302597
Remote Similarity	0.6864	NPC471165
Remote Similarity	0.6857	NPC94862
Remote Similarity	0.6845	NPC89831
Remote Similarity	0.6836	NPC276430
Remote Similarity	0.6832	NPC473580
Remote Similarity	0.6831	NPC220698
Remote Similarity	0.6828	NPC35996
Remote Similarity	0.6824	NPC196243
Remote Similarity	0.6824	NPC469666
Remote Similarity	0.6818	NPC213629
Remote Similarity	0.6815	NPC145113
Remote Similarity	0.6812	NPC329011
Remote Similarity	0.6802	NPC472999
Remote Similarity	0.68	NPC325479
Remote Similarity	0.68	NPC94752
Remote Similarity	0.6788	NPC191863
Remote Similarity	0.6788	NPC133470
Remote Similarity	0.6788	NPC289776
Remote Similarity	0.6786	NPC475204
Remote Similarity	0.6786	NPC475123
Remote Similarity	0.6765	NPC26108
Remote Similarity	0.6753	NPC46098
Remote Similarity	0.6753	NPC307357
Remote Similarity	0.6753	NPC268841
Remote Similarity	0.6738	NPC197470
Remote Similarity	0.6738	NPC101139
Remote Similarity	0.6736	NPC45777
Remote Similarity	0.6736	NPC477061
Remote Similarity	0.6735	NPC47667

Drug Structure

NPD7728 OpenBabel08211712032D 44 47 0 0 1 0 0 0 0 0999 V2000 -3.0414 0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7445 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4282 -2.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7271 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6678 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4109 0.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1663 -0.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7941 -1.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9841 0.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 -3.1886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6456 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7955 -1.6678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4059 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1111 -3.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 -0.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7438 -3.9490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4617 -2.6104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -1.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4632 -0.8723 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 -3.5881 -2.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7773 -4.3134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 0.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 -1.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 -4.8916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -5.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 4 33 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 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 10 14 2 0 0 0 0 11 23 2 0 0 0 0 12 23 1 0 0 0 0 13 24 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 26 1 0 0 0 0 20 36 1 0 0 0 0 22 3 1 1 0 0 0 22 30 1 0 0 0 0 22 33 1 0 0 0 0 23 29 1 0 0 0 0 24 29 1 0 0 0 0 25 15 1 1 0 0 0 25 37 1 0 0 0 0 26 32 1 0 0 0 0 26 34 1 1 0 0 0 27 31 1 1 0 0 0 27 37 1 0 0 0 0 28 36 1 0 0 0 0 28 38 2 0 0 0 0 29 35 1 0 0 0 0 30 34 2 3 0 0 0 30 39 1 0 0 0 0 31 35 2 3 0 0 0 31 40 1 0 0 0 0 32 37 1 0 0 0 0 32 41 2 0 0 0 0 33 42 1 0 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002247; DNCL003447
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	25022340
ChEBI
CAS Number

Drug Properties

Molecular Weight	561.33
ALogP	-2.6169
MLogP	3.99
XLogP	6.394
HDA	9
HBD	3
Rotatable Bonds	16
TPSA	117.83
RO5 Violation	1