NPASS drugs

Drug Information

Drug ID:	NPD7980
Drug Name:
Molecular Formula:	C35H56N6O6
Canonical SMILES:	COc1ccc(cc1)C[C@@H](C(=N[C@H](C(=N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1)O)Cc1cnc[nH]1)O)N=C(CC(N)(C)C)O
Standard InCHI:	InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1
Standard InCHIKey:	KQXVERRYBYGQJZ-WRPDIKACSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7980

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	328
0.1-0.2	1783
0.2-0.3	10177
0.3-0.4	4619
0.4-0.5	10682
0.5-0.6	2678
0.6-0.7	578
0.7-0.8	44
0.8-0.85	1
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	0.8173	NPC113369
Intermediate Similarity	0.7877	NPC242923
Intermediate Similarity	0.7864	NPC323244
Intermediate Similarity	0.7838	NPC160666
Intermediate Similarity	0.7803	NPC328924
Intermediate Similarity	0.7706	NPC308906
Intermediate Similarity	0.7585	NPC280638
Intermediate Similarity	0.7557	NPC17305
Intermediate Similarity	0.7534	NPC12100
Intermediate Similarity	0.75	NPC477805
Intermediate Similarity	0.75	NPC477806
Intermediate Similarity	0.75	NPC477795
Intermediate Similarity	0.75	NPC477796
Intermediate Similarity	0.7455	NPC238945
Intermediate Similarity	0.7321	NPC473317
Intermediate Similarity	0.7301	NPC125597
Intermediate Similarity	0.7301	NPC35761
Intermediate Similarity	0.7281	NPC237978
Intermediate Similarity	0.7273	NPC471603
Intermediate Similarity	0.724	NPC266931
Intermediate Similarity	0.7237	NPC110151
Intermediate Similarity	0.7232	NPC136924
Intermediate Similarity	0.7232	NPC250178
Intermediate Similarity	0.7212	NPC46970
Intermediate Similarity	0.7188	NPC467439
Intermediate Similarity	0.7169	NPC476465
Intermediate Similarity	0.7156	NPC213530
Intermediate Similarity	0.7156	NPC193267
Intermediate Similarity	0.7136	NPC251090
Intermediate Similarity	0.713	NPC232727
Intermediate Similarity	0.7123	NPC307963
Intermediate Similarity	0.7089	NPC295452
Intermediate Similarity	0.7089	NPC171393
Intermediate Similarity	0.7085	NPC469592
Intermediate Similarity	0.7085	NPC471080
Intermediate Similarity	0.7062	NPC282531
Intermediate Similarity	0.7051	NPC54537
Intermediate Similarity	0.7037	NPC314882
Intermediate Similarity	0.7035	NPC469594
Intermediate Similarity	0.7027	NPC167860
Intermediate Similarity	0.7027	NPC123976
Intermediate Similarity	0.7021	NPC295228
Intermediate Similarity	0.7018	NPC310118
Intermediate Similarity	0.7016	NPC477633
Intermediate Similarity	0.7005	NPC176538
Remote Similarity	0.6992	NPC150447
Remote Similarity	0.6981	NPC76748
Remote Similarity	0.697	NPC24370
Remote Similarity	0.697	NPC319232
Remote Similarity	0.6964	NPC316981
Remote Similarity	0.696	NPC315467
Remote Similarity	0.6957	NPC130570
Remote Similarity	0.6955	NPC470500
Remote Similarity	0.6951	NPC5145
Remote Similarity	0.6951	NPC11464
Remote Similarity	0.6948	NPC92111
Remote Similarity	0.6947	NPC170114
Remote Similarity	0.6943	NPC60621
Remote Similarity	0.6934	NPC296527
Remote Similarity	0.6927	NPC121772
Remote Similarity	0.6927	NPC19872
Remote Similarity	0.6903	NPC470549
Remote Similarity	0.6902	NPC477634
Remote Similarity	0.6878	NPC285558
Remote Similarity	0.6875	NPC39092
Remote Similarity	0.6867	NPC187145
Remote Similarity	0.6864	NPC323752
Remote Similarity	0.6861	NPC475910
Remote Similarity	0.6855	NPC478006
Remote Similarity	0.6838	NPC314954
Remote Similarity	0.6837	NPC99666
Remote Similarity	0.6833	NPC223427
Remote Similarity	0.683	NPC469589
Remote Similarity	0.6822	NPC469554
Remote Similarity	0.6814	NPC26679
Remote Similarity	0.6802	NPC475070
Remote Similarity	0.6798	NPC478009
Remote Similarity	0.677	NPC54981
Remote Similarity	0.6759	NPC324149
Remote Similarity	0.6757	NPC476138
Remote Similarity	0.6757	NPC245816
Remote Similarity	0.675	NPC30540
Remote Similarity	0.6747	NPC63109
Remote Similarity	0.6743	NPC242209
Remote Similarity	0.6743	NPC13880
Remote Similarity	0.6737	NPC69843
Remote Similarity	0.6729	NPC46580
Remote Similarity	0.6728	NPC84853
Remote Similarity	0.6727	NPC18487
Remote Similarity	0.6725	NPC470799
Remote Similarity	0.6725	NPC8022
Remote Similarity	0.6725	NPC288349
Remote Similarity	0.6719	NPC314056
Remote Similarity	0.6707	NPC472066
Remote Similarity	0.6707	NPC472031
Remote Similarity	0.6707	NPC472067
Remote Similarity	0.6705	NPC314176
Remote Similarity	0.6697	NPC329747
Remote Similarity	0.6697	NPC315957
Remote Similarity	0.6695	NPC280272
Remote Similarity	0.6694	NPC472068
Remote Similarity	0.6681	NPC185782
Remote Similarity	0.6681	NPC101543
Remote Similarity	0.6667	NPC478010
Remote Similarity	0.6667	NPC478011
Remote Similarity	0.6667	NPC326363
Remote Similarity	0.6667	NPC115595
Remote Similarity	0.6653	NPC74619
Remote Similarity	0.6653	NPC471614
Remote Similarity	0.6641	NPC478013
Remote Similarity	0.6639	NPC316756
Remote Similarity	0.6639	NPC28945
Remote Similarity	0.6638	NPC282247
Remote Similarity	0.6637	NPC71238
Remote Similarity	0.6636	NPC314002
Remote Similarity	0.6623	NPC320968
Remote Similarity	0.6611	NPC89987
Remote Similarity	0.6606	NPC195268
Remote Similarity	0.6606	NPC133140
Remote Similarity	0.6605	NPC171171
Remote Similarity	0.6596	NPC122436
Remote Similarity	0.6589	NPC84478
Remote Similarity	0.6589	NPC204717
Remote Similarity	0.6577	NPC187558
Remote Similarity	0.6573	NPC477635
Remote Similarity	0.6573	NPC477630
Remote Similarity	0.6564	NPC168861
Remote Similarity	0.6561	NPC77555
Remote Similarity	0.6561	NPC243834
Remote Similarity	0.6561	NPC267928
Remote Similarity	0.6561	NPC70956
Remote Similarity	0.6558	NPC188387
Remote Similarity	0.6558	NPC163421
Remote Similarity	0.6556	NPC325976
Remote Similarity	0.6552	NPC304926
Remote Similarity	0.6552	NPC476041
Remote Similarity	0.655	NPC208284
Remote Similarity	0.6549	NPC472111
Remote Similarity	0.6545	NPC284141
Remote Similarity	0.6543	NPC470784
Remote Similarity	0.6543	NPC101350
Remote Similarity	0.6542	NPC220765
Remote Similarity	0.6538	NPC478012
Remote Similarity	0.6525	NPC64216
Remote Similarity	0.6524	NPC314603
Remote Similarity	0.6524	NPC303658
Remote Similarity	0.6516	NPC477861
Remote Similarity	0.6515	NPC220852
Remote Similarity	0.6513	NPC6215
Remote Similarity	0.6512	NPC284678
Remote Similarity	0.6506	NPC51854
Remote Similarity	0.6504	NPC274291
Remote Similarity	0.6504	NPC264166
Remote Similarity	0.6504	NPC47059
Remote Similarity	0.6504	NPC165349
Remote Similarity	0.6504	NPC329708
Remote Similarity	0.6504	NPC118832
Remote Similarity	0.6502	NPC184680
Remote Similarity	0.6502	NPC235685
Remote Similarity	0.65	NPC260434
Remote Similarity	0.6495	NPC161887
Remote Similarity	0.6495	NPC219963
Remote Similarity	0.6494	NPC476287
Remote Similarity	0.6494	NPC478074
Remote Similarity	0.6492	NPC471891
Remote Similarity	0.6491	NPC314957
Remote Similarity	0.649	NPC160105
Remote Similarity	0.649	NPC81175
Remote Similarity	0.6489	NPC199277
Remote Similarity	0.6489	NPC135887
Remote Similarity	0.6488	NPC223223
Remote Similarity	0.6483	NPC470501
Remote Similarity	0.6476	NPC476106
Remote Similarity	0.6475	NPC11408
Remote Similarity	0.6475	NPC470785
Remote Similarity	0.6473	NPC249040
Remote Similarity	0.6473	NPC329793
Remote Similarity	0.6471	NPC326634
Remote Similarity	0.6468	NPC472289
Remote Similarity	0.6466	NPC91868
Remote Similarity	0.6466	NPC63971
Remote Similarity	0.6466	NPC9729
Remote Similarity	0.6465	NPC48938
Remote Similarity	0.6465	NPC176127
Remote Similarity	0.6463	NPC174758
Remote Similarity	0.6461	NPC272549
Remote Similarity	0.646	NPC475774
Remote Similarity	0.6455	NPC201900
Remote Similarity	0.645	NPC202605
Remote Similarity	0.645	NPC112206
Remote Similarity	0.6447	NPC88008
Remote Similarity	0.6446	NPC180504
Remote Similarity	0.6444	NPC261251
Remote Similarity	0.6441	NPC470502
Remote Similarity	0.6438	NPC74969
Remote Similarity	0.6434	NPC285343
Remote Similarity	0.6432	NPC96890
Remote Similarity	0.6432	NPC184964
Remote Similarity	0.6429	NPC476167
Remote Similarity	0.6425	NPC106937

Drug Structure

NPD7980 OpenBabel08211712032D 55 57 0 0 1 0 0 0 0 0999 V2000 -5.0038 3.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1527 5.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0431 4.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5518 3.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5071 -1.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4506 -1.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3016 -0.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5995 -0.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3016 -0.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5995 -0.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2093 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5071 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2093 -0.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5071 -0.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3016 3.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4506 2.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 2.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9538 1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2093 3.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 -0.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1527 4.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4506 0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1027 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 -0.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5995 2.9429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5071 2.9429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9538 2.4515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4506 4.4170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3582 4.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5995 3.9257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6560 2.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1027 2.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0604 4.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0604 5.3998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 0.6468 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 3.5071 3.9257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7484 2.4515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8049 2.9429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4506 5.3998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 5.3998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7484 4.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6560 1.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1027 3.9257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 -1.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2093 5.8912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9115 5.8912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7303 -0.6576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3016 5.8912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5071 5.8912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7484 5.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8049 0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9538 4.4170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 35 1 0 0 0 0 4 35 1 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 23 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 2 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 26 2 0 0 0 0 14 26 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 31 1 0 0 0 0 19 35 1 0 0 0 0 20 25 2 0 0 0 0 20 37 1 0 0 0 0 21 37 2 0 0 0 0 21 38 1 0 0 0 0 25 38 1 0 0 0 0 26 47 1 0 0 0 0 27 16 1 1 0 0 0 27 32 1 0 0 0 0 27 40 1 0 0 0 0 28 17 1 1 0 0 0 28 33 1 0 0 0 0 28 39 1 0 0 0 0 29 18 1 1 0 0 0 29 34 1 0 0 0 0 29 41 1 0 0 0 0 30 15 1 6 0 0 0 30 32 1 0 0 0 0 30 42 1 0 0 0 0 31 39 2 3 0 0 0 31 43 1 0 0 0 0 32 44 1 6 0 0 0 33 41 2 3 0 0 0 33 45 1 0 0 0 0 34 40 2 3 0 0 0 34 46 1 0 0 0 0 35 36 1 0 0 0 0 36 48 1 0 0 0 0 36 49 1 0 0 0 0 38 50 1 0 0 0 0 42 51 1 0 0 0 0 43 52 1 0 0 0 0 44 53 1 0 0 0 0 45 54 1 0 0 0 0 46 55 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000604
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60594
ChEBI
CAS Number

Drug Properties

Molecular Weight	656.43
ALogP	-1.5929
MLogP	3.99
XLogP	5.113
HDA	11
HBD	7
Rotatable Bonds	29
TPSA	202.16
RO5 Violation	4