NPASS drugs

Drug Information

Drug ID:	NPD7321
Drug Name:
Molecular Formula:	C29H43BrN10O5S
Canonical SMILES:	OC(=N)NCCC[C@@H](C(=N[C@H](C(=N[C@H](C(=O)c1nccs1)CCCNC(=N)N)O)C(C)C)O)NC(=N[C@@H](c1ccc(cc1)Br)C)O
Standard InCHI:	InChI=1S/C29H43BrN10O5S/c1-16(2)22(25(43)38-20(6-4-12-35-27(31)32)23(41)26-34-14-15-46-26)40-24(42)21(7-5-13-36-28(33)44)39-29(45)37-17(3)18-8-10-19(30)11-9-18/h8-11,14-17,20-22H,4-7,12-13H2,1-3H3,(H,38,43)(H,40,42)(H4,31,32,35)(H3,33,36,44)(H2,37,39,45)/t17-,20+,21+,22+/m1/s1
Standard InCHIKey:	BGBJLVHKOHYLME-MNAPGUCWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7321

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	256
0.1-0.2	2734
0.2-0.3	17067
0.3-0.4	7199
0.4-0.5	2543
0.5-0.6	1027
0.6-0.7	61
0.7-0.8	3
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
Intermediate Similarity	0.7222	NPC161143
Intermediate Similarity	0.7039	NPC239660
Intermediate Similarity	0.7039	NPC106235
Remote Similarity	0.662	NPC75498
Remote Similarity	0.6583	NPC475920
Remote Similarity	0.657	NPC96016
Remote Similarity	0.654	NPC473342
Remote Similarity	0.654	NPC477167
Remote Similarity	0.654	NPC477166
Remote Similarity	0.654	NPC304187
Remote Similarity	0.646	NPC475736
Remote Similarity	0.6368	NPC122427
Remote Similarity	0.6364	NPC257511
Remote Similarity	0.6343	NPC262898
Remote Similarity	0.6308	NPC165538
Remote Similarity	0.6296	NPC179701
Remote Similarity	0.6291	NPC329961
Remote Similarity	0.629	NPC473376
Remote Similarity	0.6261	NPC474195
Remote Similarity	0.6239	NPC474389
Remote Similarity	0.6223	NPC474196
Remote Similarity	0.6195	NPC320968
Remote Similarity	0.6195	NPC476103
Remote Similarity	0.6167	NPC207020
Remote Similarity	0.6142	NPC263117
Remote Similarity	0.6142	NPC242872
Remote Similarity	0.6142	NPC125181
Remote Similarity	0.614	NPC54744
Remote Similarity	0.6132	NPC17487
Remote Similarity	0.6132	NPC201831
Remote Similarity	0.613	NPC238945
Remote Similarity	0.613	NPC477114
Remote Similarity	0.6124	NPC161242
Remote Similarity	0.6122	NPC477418
Remote Similarity	0.6122	NPC477420
Remote Similarity	0.6119	NPC272483
Remote Similarity	0.6107	NPC477108
Remote Similarity	0.6107	NPC477109
Remote Similarity	0.6107	NPC477107
Remote Similarity	0.6099	NPC138562
Remote Similarity	0.6096	NPC110602
Remote Similarity	0.6096	NPC31385
Remote Similarity	0.6096	NPC75726
Remote Similarity	0.6091	NPC171317
Remote Similarity	0.6083	NPC475635
Remote Similarity	0.6067	NPC475196
Remote Similarity	0.6066	NPC229160
Remote Similarity	0.6066	NPC25316
Remote Similarity	0.6066	NPC263485
Remote Similarity	0.6053	NPC314835
Remote Similarity	0.6048	NPC248454
Remote Similarity	0.6048	NPC476080
Remote Similarity	0.6048	NPC475534
Remote Similarity	0.6043	NPC64216
Remote Similarity	0.6034	NPC469717
Remote Similarity	0.6025	NPC469858
Remote Similarity	0.6019	NPC475330
Remote Similarity	0.6019	NPC283219
Remote Similarity	0.6019	NPC126709
Remote Similarity	0.6019	NPC248041
Remote Similarity	0.6019	NPC213629
Remote Similarity	0.6019	NPC160105
Remote Similarity	0.6	NPC235684
Remote Similarity	0.6	NPC94752
Remote Similarity	0.5991	NPC477004
Remote Similarity	0.5991	NPC174652
Remote Similarity	0.5991	NPC476524
Remote Similarity	0.599	NPC24990
Remote Similarity	0.5983	NPC69843
Remote Similarity	0.5982	NPC474180
Remote Similarity	0.5982	NPC188821
Remote Similarity	0.5982	NPC476414
Remote Similarity	0.5981	NPC314603
Remote Similarity	0.5977	NPC321939
Remote Similarity	0.5963	NPC243716
Remote Similarity	0.5957	NPC473317
Remote Similarity	0.5955	NPC294693
Remote Similarity	0.5936	NPC476413
Remote Similarity	0.5935	NPC163055
Remote Similarity	0.5929	NPC88115
Remote Similarity	0.5924	NPC267885
Remote Similarity	0.5919	NPC19696
Remote Similarity	0.5919	NPC136957
Remote Similarity	0.5915	NPC164228
Remote Similarity	0.5907	NPC108011
Remote Similarity	0.5907	NPC89489
Remote Similarity	0.5907	NPC228835
Remote Similarity	0.5901	NPC174281
Remote Similarity	0.5901	NPC475286
Remote Similarity	0.5896	NPC84827
Remote Similarity	0.5896	NPC14113
Remote Similarity	0.5896	NPC145885
Remote Similarity	0.5895	NPC145178
Remote Similarity	0.5895	NPC14877
Remote Similarity	0.5895	NPC475350
Remote Similarity	0.5893	NPC303820
Remote Similarity	0.5893	NPC23420
Remote Similarity	0.5893	NPC205254
Remote Similarity	0.5893	NPC106771
Remote Similarity	0.5887	NPC473218
Remote Similarity	0.5887	NPC470702
Remote Similarity	0.5885	NPC143325
Remote Similarity	0.5882	NPC125597
Remote Similarity	0.5877	NPC469938
Remote Similarity	0.5877	NPC149155
Remote Similarity	0.5877	NPC203468
Remote Similarity	0.5877	NPC323927
Remote Similarity	0.5877	NPC110500
Remote Similarity	0.5868	NPC89987
Remote Similarity	0.5867	NPC52909
Remote Similarity	0.5867	NPC94211
Remote Similarity	0.5867	NPC475935
Remote Similarity	0.5867	NPC475506
Remote Similarity	0.5862	NPC470703
Remote Similarity	0.5855	NPC79386
Remote Similarity	0.5852	NPC143075
Remote Similarity	0.5852	NPC476525
Remote Similarity	0.5845	NPC268966
Remote Similarity	0.5844	NPC63279
Remote Similarity	0.5841	NPC155143
Remote Similarity	0.5841	NPC106757
Remote Similarity	0.5841	NPC153554
Remote Similarity	0.5837	NPC88315
Remote Similarity	0.5833	NPC323244
Remote Similarity	0.5826	NPC17059
Remote Similarity	0.5826	NPC162860
Remote Similarity	0.582	NPC297642
Remote Similarity	0.5819	NPC251036
Remote Similarity	0.5818	NPC117244
Remote Similarity	0.5818	NPC473763
Remote Similarity	0.5817	NPC17751
Remote Similarity	0.5816	NPC19170
Remote Similarity	0.5814	NPC307191
Remote Similarity	0.5809	NPC156003
Remote Similarity	0.5808	NPC54420
Remote Similarity	0.5804	NPC473640
Remote Similarity	0.5802	NPC63031
Remote Similarity	0.5799	NPC321708
Remote Similarity	0.5798	NPC477937
Remote Similarity	0.5798	NPC41982
Remote Similarity	0.5794	NPC478030
Remote Similarity	0.5789	NPC474561
Remote Similarity	0.5789	NPC109447
Remote Similarity	0.5789	NPC49954
Remote Similarity	0.5789	NPC300315
Remote Similarity	0.5785	NPC329765
Remote Similarity	0.5785	NPC476526
Remote Similarity	0.5785	NPC48117
Remote Similarity	0.5781	NPC471322
Remote Similarity	0.5778	NPC100321
Remote Similarity	0.5778	NPC293917
Remote Similarity	0.5778	NPC237414
Remote Similarity	0.5771	NPC476874
Remote Similarity	0.5769	NPC314056
Remote Similarity	0.5766	NPC225622
Remote Similarity	0.5766	NPC477414
Remote Similarity	0.5766	NPC221726
Remote Similarity	0.5764	NPC216713
Remote Similarity	0.5762	NPC129486
Remote Similarity	0.5758	NPC223791
Remote Similarity	0.5758	NPC107077
Remote Similarity	0.5755	NPC288074
Remote Similarity	0.5755	NPC475532
Remote Similarity	0.5754	NPC66642
Remote Similarity	0.5744	NPC297862
Remote Similarity	0.5738	NPC328924
Remote Similarity	0.5736	NPC468984
Remote Similarity	0.5734	NPC49051
Remote Similarity	0.5729	NPC314114
Remote Similarity	0.5728	NPC165285
Remote Similarity	0.5721	NPC11126
Remote Similarity	0.5714	NPC49217
Remote Similarity	0.5708	NPC54981
Remote Similarity	0.5703	NPC478013
Remote Similarity	0.5697	NPC470323
Remote Similarity	0.5696	NPC281049
Remote Similarity	0.569	NPC478158
Remote Similarity	0.5687	NPC78020
Remote Similarity	0.5686	NPC471536
Remote Similarity	0.5684	NPC471194
Remote Similarity	0.5684	NPC6865
Remote Similarity	0.5684	NPC153980
Remote Similarity	0.5684	NPC471193
Remote Similarity	0.5681	NPC64055
Remote Similarity	0.5673	NPC267078
Remote Similarity	0.5673	NPC935
Remote Similarity	0.5668	NPC233936
Remote Similarity	0.5667	NPC280864
Remote Similarity	0.5665	NPC300443
Remote Similarity	0.5659	NPC73952
Remote Similarity	0.5659	NPC469765
Remote Similarity	0.5659	NPC469760
Remote Similarity	0.5659	NPC469763
Remote Similarity	0.5659	NPC259644
Remote Similarity	0.5659	NPC25008
Remote Similarity	0.5659	NPC469786
Remote Similarity	0.5659	NPC141926
Remote Similarity	0.5658	NPC9635
Remote Similarity	0.5654	NPC17698
Remote Similarity	0.565	NPC474357

Drug Structure

NPD7321 OpenBabel08211711362D 57 58 0 0 1 0 0 0 0 0999 V2000 -4.4347 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7648 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6308 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4968 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4968 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3629 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7648 0.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6308 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3629 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 2.4945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1667 2.4945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5686 2.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8988 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2289 2.9945 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 5.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 3.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 -2.0055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 3.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 -0.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8988 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 2.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 2.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 3.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 -2.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7648 2.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 5.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 4.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 2.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 -3.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 2.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 -0.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 3.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 4.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 -3.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7648 3.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 8 10 1 0 0 0 0 8 18 2 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 11 19 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 46 1 0 0 0 0 17 3 1 6 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 19 30 1 0 0 0 0 20 6 1 1 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 7 1 6 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 16 1 1 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 23 41 2 0 0 0 0 24 40 2 3 0 0 0 24 42 1 0 0 0 0 25 38 2 3 0 0 0 25 43 1 0 0 0 0 26 34 2 0 0 0 0 26 46 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 27 35 1 0 0 0 0 28 33 2 0 0 0 0 28 36 1 0 0 0 0 28 44 1 0 0 0 0 29 37 2 3 0 0 0 29 39 1 0 0 0 0 29 45 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 35 51 1 0 0 0 0 36 52 1 0 0 0 0 39 53 1 0 0 0 0 42 54 1 0 0 0 0 43 55 1 0 0 0 0 44 56 1 0 0 0 0 45 57 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018005
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16098914
ChEBI
CAS Number

Drug Properties

Molecular Weight	722.23
ALogP	-0.7045
MLogP	2.78
XLogP	4.488
HDA	15
HBD	10
Rotatable Bonds	30
TPSA	286.01
RO5 Violation	3