NPASS drugs

Drug Information

Drug ID:	NPD6680
Drug Name:
Molecular Formula:	C26H40Cl4N5O10PS
Canonical SMILES:	ClCCN(P(=O)(N(CCCl)CCCl)OCCS(=O)(=O)C[C@H](C(=N[C@H](c1ccccc1)C(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)CCCl
Standard InCHI:	InChI=1S/C26H40Cl4N5O10PS/c27-8-12-34(13-9-28)46(42,35(14-10-29)15-11-30)45-16-17-47(43,44)18-21(32-22(36)7-6-20(31)25(38)39)24(37)33-23(26(40)41)19-4-2-1-3-5-19/h1-5,20-21,23H,6-18,31H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41)/t20-,21+,23+/m0/s1
Standard InCHIKey:	OJLHWPALWODJPQ-QZNHQXDQSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6680

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	103
0.1-0.2	963
0.2-0.3	5621
0.3-0.4	15616
0.4-0.5	7705
0.5-0.6	794
0.6-0.7	88
0.7-0.8	0
0.8-0.85	0
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
Remote Similarity	0.6986	NPC474584
Remote Similarity	0.6871	NPC468984
Remote Similarity	0.6805	NPC286551
Remote Similarity	0.6735	NPC319579
Remote Similarity	0.6689	NPC329011
Remote Similarity	0.6687	NPC322878
Remote Similarity	0.6645	NPC254088
Remote Similarity	0.6623	NPC197470
Remote Similarity	0.6597	NPC164859
Remote Similarity	0.6575	NPC327481
Remote Similarity	0.6568	NPC105717
Remote Similarity	0.6536	NPC169328
Remote Similarity	0.6529	NPC13470
Remote Similarity	0.6519	NPC47667
Remote Similarity	0.6516	NPC478016
Remote Similarity	0.6516	NPC478014
Remote Similarity	0.6516	NPC478015
Remote Similarity	0.6497	NPC35996
Remote Similarity	0.6494	NPC310467
Remote Similarity	0.6494	NPC314992
Remote Similarity	0.6478	NPC477937
Remote Similarity	0.6364	NPC2265
Remote Similarity	0.6364	NPC314835
Remote Similarity	0.6358	NPC300443
Remote Similarity	0.6358	NPC300315
Remote Similarity	0.631	NPC469426
Remote Similarity	0.631	NPC469427
Remote Similarity	0.6287	NPC287358
Remote Similarity	0.6287	NPC132636
Remote Similarity	0.6282	NPC237420
Remote Similarity	0.6276	NPC12730
Remote Similarity	0.6266	NPC326079
Remote Similarity	0.6259	NPC471317
Remote Similarity	0.6258	NPC325651
Remote Similarity	0.625	NPC122493
Remote Similarity	0.625	NPC293628
Remote Similarity	0.625	NPC10781
Remote Similarity	0.6211	NPC4974
Remote Similarity	0.6209	NPC209463
Remote Similarity	0.6203	NPC190663
Remote Similarity	0.6196	NPC111428
Remote Similarity	0.6182	NPC326966
Remote Similarity	0.6176	NPC91953
Remote Similarity	0.6174	NPC67043
Remote Similarity	0.6149	NPC2501
Remote Similarity	0.614	NPC52748
Remote Similarity	0.6138	NPC324569
Remote Similarity	0.6136	NPC473341
Remote Similarity	0.6129	NPC317362
Remote Similarity	0.6129	NPC317725
Remote Similarity	0.6129	NPC318930
Remote Similarity	0.6129	NPC326407
Remote Similarity	0.6129	NPC471318
Remote Similarity	0.6125	NPC27581
Remote Similarity	0.6125	NPC160493
Remote Similarity	0.6118	NPC197921
Remote Similarity	0.6111	NPC101719
Remote Similarity	0.6101	NPC477061
Remote Similarity	0.6101	NPC45777
Remote Similarity	0.6085	NPC153554
Remote Similarity	0.6084	NPC246913
Remote Similarity	0.6082	NPC469360
Remote Similarity	0.6082	NPC77905
Remote Similarity	0.6069	NPC314114
Remote Similarity	0.6067	NPC476198
Remote Similarity	0.6065	NPC276949
Remote Similarity	0.6065	NPC35850
Remote Similarity	0.6062	NPC71684
Remote Similarity	0.6059	NPC239762
Remote Similarity	0.6059	NPC163392
Remote Similarity	0.6057	NPC283783
Remote Similarity	0.6049	NPC222466
Remote Similarity	0.6045	NPC122590
Remote Similarity	0.6037	NPC210950
Remote Similarity	0.6037	NPC199738
Remote Similarity	0.6036	NPC127741
Remote Similarity	0.6026	NPC33742
Remote Similarity	0.6022	NPC471527
Remote Similarity	0.6013	NPC470545
Remote Similarity	0.6012	NPC315266
Remote Similarity	0.6012	NPC471680
Remote Similarity	0.6011	NPC189116
Remote Similarity	0.6	NPC471821
Remote Similarity	0.6	NPC471820
Remote Similarity	0.6	NPC89489
Remote Similarity	0.6	NPC315388
Remote Similarity	0.6	NPC477557
Remote Similarity	0.6	NPC80150
Remote Similarity	0.5988	NPC6975
Remote Similarity	0.5988	NPC139326
Remote Similarity	0.5975	NPC470546
Remote Similarity	0.5967	NPC24617
Remote Similarity	0.5965	NPC476259
Remote Similarity	0.5959	NPC25565
Remote Similarity	0.5954	NPC476978
Remote Similarity	0.595	NPC477527
Remote Similarity	0.5949	NPC470544
Remote Similarity	0.5943	NPC311658
Remote Similarity	0.5943	NPC329761
Remote Similarity	0.5943	NPC225648
Remote Similarity	0.5941	NPC6570
Remote Similarity	0.5941	NPC68865
Remote Similarity	0.5934	NPC114806
Remote Similarity	0.5933	NPC202613
Remote Similarity	0.593	NPC263493
Remote Similarity	0.593	NPC269398
Remote Similarity	0.5924	NPC217804
Remote Similarity	0.5924	NPC210377
Remote Similarity	0.5924	NPC5719
Remote Similarity	0.5924	NPC22883
Remote Similarity	0.592	NPC5620
Remote Similarity	0.5918	NPC473501
Remote Similarity	0.5918	NPC475439
Remote Similarity	0.5917	NPC141050
Remote Similarity	0.5912	NPC326349
Remote Similarity	0.5912	NPC323336
Remote Similarity	0.5904	NPC311753
Remote Similarity	0.5904	NPC296712
Remote Similarity	0.5901	NPC200964
Remote Similarity	0.5899	NPC162104
Remote Similarity	0.5897	NPC273814
Remote Similarity	0.5896	NPC197682
Remote Similarity	0.5896	NPC316202
Remote Similarity	0.5896	NPC176226
Remote Similarity	0.5896	NPC161069
Remote Similarity	0.5894	NPC194390
Remote Similarity	0.5894	NPC113326
Remote Similarity	0.5894	NPC88267
Remote Similarity	0.5894	NPC224610
Remote Similarity	0.5892	NPC15068
Remote Similarity	0.5889	NPC469903
Remote Similarity	0.5889	NPC473580
Remote Similarity	0.5888	NPC477526
Remote Similarity	0.5886	NPC188010
Remote Similarity	0.5885	NPC477637
Remote Similarity	0.5882	NPC46009
Remote Similarity	0.5879	NPC62104
Remote Similarity	0.5879	NPC1390
Remote Similarity	0.5872	NPC48202
Remote Similarity	0.5872	NPC307357
Remote Similarity	0.5872	NPC46098
Remote Similarity	0.5872	NPC268841
Remote Similarity	0.5868	NPC478147
Remote Similarity	0.5867	NPC72401
Remote Similarity	0.5867	NPC325339
Remote Similarity	0.5864	NPC202521
Remote Similarity	0.586	NPC63040
Remote Similarity	0.5858	NPC244866
Remote Similarity	0.5854	NPC22746
Remote Similarity	0.5854	NPC476241
Remote Similarity	0.5854	NPC476260
Remote Similarity	0.5852	NPC145113
Remote Similarity	0.5852	NPC135121
Remote Similarity	0.5848	NPC471265
Remote Similarity	0.5848	NPC43755
Remote Similarity	0.5848	NPC471264
Remote Similarity	0.5847	NPC469243
Remote Similarity	0.5843	NPC475168
Remote Similarity	0.5843	NPC319766
Remote Similarity	0.5843	NPC7817
Remote Similarity	0.5839	NPC319950
Remote Similarity	0.5838	NPC63931
Remote Similarity	0.5838	NPC168113
Remote Similarity	0.5833	NPC255447
Remote Similarity	0.5833	NPC130309
Remote Similarity	0.5833	NPC470902
Remote Similarity	0.5833	NPC258627
Remote Similarity	0.5829	NPC328763
Remote Similarity	0.5829	NPC314287
Remote Similarity	0.5829	NPC473000
Remote Similarity	0.5829	NPC209509
Remote Similarity	0.5829	NPC201244
Remote Similarity	0.5829	NPC477217
Remote Similarity	0.5824	NPC297145
Remote Similarity	0.5824	NPC248283
Remote Similarity	0.5824	NPC197743
Remote Similarity	0.582	NPC306804
Remote Similarity	0.5818	NPC474847
Remote Similarity	0.5818	NPC476125
Remote Similarity	0.5818	NPC476179
Remote Similarity	0.5816	NPC4910
Remote Similarity	0.5814	NPC178662
Remote Similarity	0.5814	NPC98424
Remote Similarity	0.5814	NPC92784
Remote Similarity	0.5814	NPC470884
Remote Similarity	0.5814	NPC476133
Remote Similarity	0.5813	NPC476440
Remote Similarity	0.5808	NPC473322
Remote Similarity	0.5805	NPC57976
Remote Similarity	0.5802	NPC476183
Remote Similarity	0.5802	NPC476990
Remote Similarity	0.58	NPC59827
Remote Similarity	0.58	NPC184933
Remote Similarity	0.5799	NPC246079
Remote Similarity	0.5787	NPC129666
Remote Similarity	0.5786	NPC101139
Remote Similarity	0.5784	NPC471053
Remote Similarity	0.5784	NPC471051
Remote Similarity	0.5784	NPC471052
Remote Similarity	0.5772	NPC322598

Drug Structure

NPD6680 OpenBabel08211710072D 53 53 0 0 1 0 0 0 0 0999 V2000 7.5981 1.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 2.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 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 1.5000 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -3.2321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0981 -0.6340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0981 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -2.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.0981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -4.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 -4.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 2.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 -0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 -2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 -4.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.6962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 19 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 12 34 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 47 1 0 0 0 0 18 47 1 0 0 0 0 19 23 1 0 0 0 0 20 6 1 1 0 0 0 20 25 1 0 0 0 0 20 31 1 0 0 0 0 21 18 1 6 0 0 0 21 24 1 0 0 0 0 21 32 1 0 0 0 0 22 32 2 3 0 0 0 22 36 1 0 0 0 0 23 26 1 1 0 0 0 23 33 1 0 0 0 0 24 33 2 3 0 0 0 24 37 1 0 0 0 0 25 38 2 0 0 0 0 25 39 1 0 0 0 0 26 40 2 0 0 0 0 26 41 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 34 46 1 0 0 0 0 35 46 1 0 0 0 0 36 50 1 0 0 0 0 37 51 1 0 0 0 0 39 52 1 0 0 0 0 41 53 1 0 0 0 0 42 46 2 0 0 0 0 43 47 2 0 0 0 0 44 47 2 0 0 0 0 45 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002792
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23724863
ChEBI
CAS Number

Drug Properties

Molecular Weight	785.10
ALogP	-0.6237
MLogP	2.01
XLogP	0.465
HDA	15
HBD	5
Rotatable Bonds	34
TPSA	250.91
RO5 Violation	2