NPASS drugs

Drug Information

Drug ID:	NPD7841
Drug Name:
Molecular Formula:	C33H58N10O9
Canonical SMILES:	NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=N[C@H](C(=N[C@@H](C(=N)O)C)O)CCC(=N)O)O)N=C([C@H]([C@H](O)C)N=C([C@H](C(C)C)N=C([C@@H]1CCCN1)O)O)O
Standard InCHI:	InChI=1S/C33H58N10O9/c1-17(2)25(41-28(47)20-10-7-15-37-20)31(50)42-26(19(4)44)32(51)40-22(9-5-6-14-34)33(52)43-16-8-11-23(43)30(49)39-21(12-13-24(35)45)29(48)38-18(3)27(36)46/h17-23,25-26,37,44H,5-16,34H2,1-4H3,(H2,35,45)(H2,36,46)(H,38,48)(H,39,49)(H,40,51)(H,41,47)(H,42,50)/t18-,19-,20+,21+,22+,23+,25+,26+/m1/s1
Standard InCHIKey:	WNDMGDURKQLJNM-DHCXFDNTSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7841

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	107
0.1-0.2	8208
0.2-0.3	16300
0.3-0.4	4799
0.4-0.5	1012
0.5-0.6	365
0.6-0.7	74
0.7-0.8	21
0.8-0.85	2
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	0.8776	NPC128303
High Similarity	0.8687	NPC241394
Intermediate Similarity	0.8085	NPC275715
Intermediate Similarity	0.8	NPC476302
Intermediate Similarity	0.7978	NPC31756
Intermediate Similarity	0.7957	NPC477539
Intermediate Similarity	0.7889	NPC476137
Intermediate Similarity	0.7889	NPC476243
Intermediate Similarity	0.7889	NPC476117
Intermediate Similarity	0.7889	NPC476156
Intermediate Similarity	0.7525	NPC134504
Intermediate Similarity	0.7525	NPC47076
Intermediate Similarity	0.7391	NPC312315
Intermediate Similarity	0.7374	NPC477538
Intermediate Similarity	0.734	NPC84128
Intermediate Similarity	0.734	NPC53858
Intermediate Similarity	0.7297	NPC63191
Intermediate Similarity	0.7297	NPC471202
Intermediate Similarity	0.7281	NPC469899
Intermediate Similarity	0.7234	NPC470783
Intermediate Similarity	0.7184	NPC473597
Intermediate Similarity	0.71	NPC474593
Intermediate Similarity	0.71	NPC475801
Intermediate Similarity	0.7048	NPC475440
Intermediate Similarity	0.703	NPC474576
Remote Similarity	0.6961	NPC62263
Remote Similarity	0.6961	NPC173763
Remote Similarity	0.6961	NPC471098
Remote Similarity	0.6887	NPC220234
Remote Similarity	0.6881	NPC323720
Remote Similarity	0.6875	NPC475542
Remote Similarity	0.6848	NPC256312
Remote Similarity	0.6848	NPC161774
Remote Similarity	0.6848	NPC266888
Remote Similarity	0.6848	NPC209156
Remote Similarity	0.6837	NPC472351
Remote Similarity	0.6833	NPC470653
Remote Similarity	0.6833	NPC470650
Remote Similarity	0.6833	NPC470654
Remote Similarity	0.6818	NPC475637
Remote Similarity	0.6813	NPC196007
Remote Similarity	0.6813	NPC76297
Remote Similarity	0.6813	NPC214532
Remote Similarity	0.6789	NPC476877
Remote Similarity	0.678	NPC470652
Remote Similarity	0.6735	NPC235078
Remote Similarity	0.6724	NPC296043
Remote Similarity	0.6723	NPC160688
Remote Similarity	0.6701	NPC23984
Remote Similarity	0.6697	NPC301148
Remote Similarity	0.6697	NPC5864
Remote Similarity	0.6697	NPC124554
Remote Similarity	0.6696	NPC296143
Remote Similarity	0.6696	NPC207820
Remote Similarity	0.6695	NPC477237
Remote Similarity	0.6667	NPC476876
Remote Similarity	0.6667	NPC329216
Remote Similarity	0.6667	NPC320221
Remote Similarity	0.6667	NPC126186
Remote Similarity	0.6636	NPC198344
Remote Similarity	0.6596	NPC327272
Remote Similarity	0.6583	NPC477238
Remote Similarity	0.6577	NPC124549
Remote Similarity	0.6549	NPC67009
Remote Similarity	0.6526	NPC470782
Remote Similarity	0.6458	NPC59867
Remote Similarity	0.6422	NPC475758
Remote Similarity	0.6415	NPC301010
Remote Similarity	0.6404	NPC171734
Remote Similarity	0.64	NPC470655
Remote Similarity	0.64	NPC470651
Remote Similarity	0.6396	NPC471097
Remote Similarity	0.6396	NPC475149
Remote Similarity	0.6379	NPC476875
Remote Similarity	0.6364	NPC13175
Remote Similarity	0.6364	NPC475791
Remote Similarity	0.6355	NPC280066
Remote Similarity	0.6341	NPC50520
Remote Similarity	0.6321	NPC315237
Remote Similarity	0.6311	NPC315188
Remote Similarity	0.6304	NPC250953
Remote Similarity	0.6296	NPC117829
Remote Similarity	0.6277	NPC470781
Remote Similarity	0.6264	NPC128005
Remote Similarity	0.6264	NPC84182
Remote Similarity	0.626	NPC141050
Remote Similarity	0.6237	NPC472579
Remote Similarity	0.6237	NPC322274
Remote Similarity	0.6222	NPC77905
Remote Similarity	0.6211	NPC29326
Remote Similarity	0.618	NPC314510
Remote Similarity	0.6154	NPC251122
Remote Similarity	0.6139	NPC184473
Remote Similarity	0.6061	NPC191774
Remote Similarity	0.6038	NPC322966
Remote Similarity	0.6033	NPC473819
Remote Similarity	0.6	NPC478017
Remote Similarity	0.6	NPC315535
Remote Similarity	0.6	NPC315131
Remote Similarity	0.5984	NPC309525
Remote Similarity	0.5981	NPC477729
Remote Similarity	0.598	NPC246005
Remote Similarity	0.598	NPC6902
Remote Similarity	0.5978	NPC262615
Remote Similarity	0.5943	NPC473495
Remote Similarity	0.5934	NPC243964
Remote Similarity	0.5926	NPC476019
Remote Similarity	0.5914	NPC287693
Remote Similarity	0.5906	NPC477518
Remote Similarity	0.5902	NPC470621
Remote Similarity	0.5902	NPC222481
Remote Similarity	0.59	NPC316242
Remote Similarity	0.59	NPC473741
Remote Similarity	0.59	NPC477145
Remote Similarity	0.59	NPC37681
Remote Similarity	0.5882	NPC314466
Remote Similarity	0.5873	NPC273185
Remote Similarity	0.5856	NPC469739
Remote Similarity	0.5827	NPC476978
Remote Similarity	0.5825	NPC284456
Remote Similarity	0.5821	NPC287401
Remote Similarity	0.582	NPC472536
Remote Similarity	0.582	NPC103391
Remote Similarity	0.582	NPC259586
Remote Similarity	0.5818	NPC38172
Remote Similarity	0.5806	NPC41429
Remote Similarity	0.5789	NPC130309
Remote Similarity	0.5773	NPC306973
Remote Similarity	0.5758	NPC120335
Remote Similarity	0.5755	NPC469363
Remote Similarity	0.5743	NPC325902
Remote Similarity	0.5741	NPC155230
Remote Similarity	0.5734	NPC2501
Remote Similarity	0.5714	NPC52748
Remote Similarity	0.5714	NPC145748
Remote Similarity	0.5714	NPC95478
Remote Similarity	0.5714	NPC155670
Remote Similarity	0.5714	NPC474468
Remote Similarity	0.5705	NPC469901
Remote Similarity	0.5704	NPC477400
Remote Similarity	0.5702	NPC475188
Remote Similarity	0.569	NPC471258
Remote Similarity	0.5682	NPC313657
Remote Similarity	0.5674	NPC315266
Remote Similarity	0.567	NPC478256
Remote Similarity	0.5667	NPC472578
Remote Similarity	0.566	NPC227051
Remote Similarity	0.5657	NPC178919
Remote Similarity	0.5657	NPC263281
Remote Similarity	0.5648	NPC52533
Remote Similarity	0.5648	NPC324506
Remote Similarity	0.5645	NPC271115
Remote Similarity	0.5641	NPC471260
Remote Similarity	0.5638	NPC469898
Remote Similarity	0.5625	NPC306696
Remote Similarity	0.5616	NPC122590
Remote Similarity	0.5612	NPC477401
Remote Similarity	0.5612	NPC477399
Remote Similarity	0.561	NPC309731
Remote Similarity	0.5608	NPC316244
Remote Similarity	0.56	NPC28542

Drug Structure

NPD7841 OpenBabel08211712032D 65 66 0 0 1 0 0 0 0 0999 V2000 6.7959 4.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1487 4.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1871 2.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 -1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4833 0.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6173 0.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3781 1.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 -2.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2264 0.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8178 3.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0826 3.0366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2142 4.0121 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8252 1.6633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4646 1.8611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2872 1.1590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3962 0.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5088 2.9417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8833 3.2690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8916 3.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1561 2.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 2.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 2.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5743 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6765 -2.9726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2052 0.6409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8052 3.2177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8197 1.7678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 3.4434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6555 1.2733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 2.1100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1779 2.1985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 3.4769 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 2.5232 4.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5007 -0.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7871 4.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 3.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4465 3.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 -0.1280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2216 1.7827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 1.5748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 -2.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 -3.9236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1187 0.2341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6142 3.8055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3197 2.6338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8541 5.7063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4143 -1.3482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5961 5.2067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4432 3.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 4.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7781 -1.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 1.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 0.6237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 10 20 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 24 1 0 0 0 0 14 34 1 0 0 0 0 15 37 1 0 0 0 0 16 43 1 0 0 0 0 18 3 1 6 0 0 0 18 27 1 0 0 0 0 18 38 1 0 0 0 0 19 4 1 1 0 0 0 19 26 1 0 0 0 0 19 44 1 0 0 0 0 20 28 1 1 0 0 0 20 37 1 0 0 0 0 21 12 1 1 0 0 0 21 29 1 0 0 0 0 21 39 1 0 0 0 0 22 9 1 1 0 0 0 22 33 1 0 0 0 0 22 40 1 0 0 0 0 23 30 1 1 0 0 0 23 43 1 0 0 0 0 24 35 2 0 0 0 0 24 45 1 0 0 0 0 25 17 1 6 0 0 0 25 31 1 0 0 0 0 25 41 1 0 0 0 0 26 32 1 6 0 0 0 26 42 1 0 0 0 0 27 36 2 0 0 0 0 27 46 1 0 0 0 0 28 41 2 3 0 0 0 28 47 1 0 0 0 0 29 38 2 3 0 0 0 29 48 1 0 0 0 0 30 39 2 3 0 0 0 30 49 1 0 0 0 0 31 42 2 3 0 0 0 31 50 1 0 0 0 0 32 40 2 3 0 0 0 32 51 1 0 0 0 0 33 43 1 0 0 0 0 33 52 2 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 37 57 1 0 0 0 0 44 58 1 0 0 0 0 45 59 1 0 0 0 0 46 60 1 0 0 0 0 47 61 1 0 0 0 0 48 62 1 0 0 0 0 49 63 1 0 0 0 0 50 64 1 0 0 0 0 51 65 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010830
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	738.44
ALogP	-5.5456
MLogP	3
XLogP	-0.727
HDA	19
HBD	12
Rotatable Bonds	35
TPSA	329.7
RO5 Violation	3