NPASS drugs

Drug Information

Drug ID:	NPD7969
Drug Name:
Molecular Formula:	C35H48FN5O5S
Canonical SMILES:	CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@@H](N=C([C@H](C(C)(C)C)N=C(CNCc1cccc(c1)F)O)O)Cc1ccccc1)O)C
Standard InCHI:	InChI=1S/C35H48FN5O5S/c1-24(2)22-41(47(45,46)29-16-14-28(37)15-17-29)23-31(42)30(19-25-10-7-6-8-11-25)39-34(44)33(35(3,4)5)40-32(43)21-38-20-26-12-9-13-27(36)18-26/h6-18,24,30-31,33,38,42H,19-23,37H2,1-5H3,(H,39,44)(H,40,43)/t30-,31+,33+/m0/s1
Standard InCHIKey:	IXZYCIFRVZKVRJ-RKKDRKJOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7969

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	139
0.1-0.2	964
0.2-0.3	6492
0.3-0.4	16203
0.4-0.5	5088
0.5-0.6	1898
0.6-0.7	106
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	0.6788	NPC472103
Remote Similarity	0.6687	NPC311330
Remote Similarity	0.6667	NPC254798
Remote Similarity	0.6483	NPC224610
Remote Similarity	0.6483	NPC194390
Remote Similarity	0.6483	NPC88267
Remote Similarity	0.6483	NPC113326
Remote Similarity	0.6446	NPC243162
Remote Similarity	0.6412	NPC264589
Remote Similarity	0.6348	NPC289776
Remote Similarity	0.6348	NPC191863
Remote Similarity	0.6348	NPC133470
Remote Similarity	0.6335	NPC101372
Remote Similarity	0.6331	NPC314287
Remote Similarity	0.6316	NPC472100
Remote Similarity	0.631	NPC316202
Remote Similarity	0.6307	NPC477157
Remote Similarity	0.6307	NPC477156
Remote Similarity	0.6306	NPC71684
Remote Similarity	0.6294	NPC475439
Remote Similarity	0.6294	NPC473501
Remote Similarity	0.6258	NPC254088
Remote Similarity	0.625	NPC475097
Remote Similarity	0.6243	NPC307396
Remote Similarity	0.6242	NPC45777
Remote Similarity	0.6242	NPC477061
Remote Similarity	0.6235	NPC111428
Remote Similarity	0.6234	NPC101139
Remote Similarity	0.6228	NPC287358
Remote Similarity	0.6226	NPC283130
Remote Similarity	0.6226	NPC35996
Remote Similarity	0.6226	NPC46427
Remote Similarity	0.6226	NPC328683
Remote Similarity	0.6224	NPC25565
Remote Similarity	0.6222	NPC189116
Remote Similarity	0.622	NPC476685
Remote Similarity	0.622	NPC476687
Remote Similarity	0.622	NPC476689
Remote Similarity	0.6218	NPC470546
Remote Similarity	0.6211	NPC477937
Remote Similarity	0.6203	NPC300688
Remote Similarity	0.6201	NPC68650
Remote Similarity	0.6194	NPC470544
Remote Similarity	0.6185	NPC212799
Remote Similarity	0.6171	NPC475763
Remote Similarity	0.6171	NPC286551
Remote Similarity	0.6167	NPC472121
Remote Similarity	0.6164	NPC252878
Remote Similarity	0.6163	NPC116519
Remote Similarity	0.6162	NPC189812
Remote Similarity	0.6162	NPC329688
Remote Similarity	0.6154	NPC470545
Remote Similarity	0.6139	NPC323927
Remote Similarity	0.6135	NPC328590
Remote Similarity	0.6135	NPC473322
Remote Similarity	0.6135	NPC40488
Remote Similarity	0.6133	NPC476446
Remote Similarity	0.6133	NPC469813
Remote Similarity	0.6133	NPC78375
Remote Similarity	0.612	NPC201700
Remote Similarity	0.6118	NPC168861
Remote Similarity	0.6115	NPC314992
Remote Similarity	0.6111	NPC472102
Remote Similarity	0.6111	NPC309531
Remote Similarity	0.6108	NPC34508
Remote Similarity	0.6096	NPC151939
Remote Similarity	0.6092	NPC245974
Remote Similarity	0.609	NPC2265
Remote Similarity	0.6089	NPC104345
Remote Similarity	0.6084	NPC471309
Remote Similarity	0.6082	NPC276430
Remote Similarity	0.6074	NPC319766
Remote Similarity	0.6069	NPC311242
Remote Similarity	0.6069	NPC247298
Remote Similarity	0.6066	NPC160105
Remote Similarity	0.6065	NPC205652
Remote Similarity	0.6064	NPC270009
Remote Similarity	0.6061	NPC255447
Remote Similarity	0.6057	NPC475168
Remote Similarity	0.6057	NPC321617
Remote Similarity	0.6057	NPC7817
Remote Similarity	0.6056	NPC471527
Remote Similarity	0.6056	NPC473003
Remote Similarity	0.6053	NPC19679
Remote Similarity	0.6051	NPC313449
Remote Similarity	0.6049	NPC47667
Remote Similarity	0.6049	NPC474926
Remote Similarity	0.6049	NPC325013
Remote Similarity	0.6044	NPC311276
Remote Similarity	0.6039	NPC474584
Remote Similarity	0.6038	NPC476990
Remote Similarity	0.6036	NPC132636
Remote Similarity	0.6034	NPC285469
Remote Similarity	0.6026	NPC218710
Remote Similarity	0.6024	NPC194857
Remote Similarity	0.6024	NPC32858
Remote Similarity	0.6023	NPC161069
Remote Similarity	0.6022	NPC314603
Remote Similarity	0.6022	NPC97525
Remote Similarity	0.6012	NPC314114
Remote Similarity	0.6	NPC469898
Remote Similarity	0.6	NPC202521
Remote Similarity	0.6	NPC316910
Remote Similarity	0.6	NPC469897
Remote Similarity	0.6	NPC469762
Remote Similarity	0.6	NPC226662
Remote Similarity	0.599	NPC110602
Remote Similarity	0.599	NPC31385
Remote Similarity	0.599	NPC75726
Remote Similarity	0.5989	NPC472586
Remote Similarity	0.5978	NPC470507
Remote Similarity	0.5976	NPC476950
Remote Similarity	0.5976	NPC478079
Remote Similarity	0.597	NPC472330
Remote Similarity	0.597	NPC472329
Remote Similarity	0.5969	NPC472109
Remote Similarity	0.5969	NPC472110
Remote Similarity	0.5967	NPC154478
Remote Similarity	0.5962	NPC470550
Remote Similarity	0.5956	NPC138293
Remote Similarity	0.5956	NPC40779
Remote Similarity	0.5956	NPC113056
Remote Similarity	0.5955	NPC470902
Remote Similarity	0.5952	NPC184437
Remote Similarity	0.5952	NPC141050
Remote Similarity	0.5951	NPC474479
Remote Similarity	0.5949	NPC169328
Remote Similarity	0.5947	NPC198339
Remote Similarity	0.5946	NPC469462
Remote Similarity	0.5946	NPC63751
Remote Similarity	0.5946	NPC154293
Remote Similarity	0.5944	NPC469785
Remote Similarity	0.5943	NPC105717
Remote Similarity	0.5941	NPC193761
Remote Similarity	0.5939	NPC474177
Remote Similarity	0.5939	NPC259098
Remote Similarity	0.5939	NPC197680
Remote Similarity	0.5938	NPC478015
Remote Similarity	0.5938	NPC478016
Remote Similarity	0.5938	NPC472294
Remote Similarity	0.5938	NPC478014
Remote Similarity	0.5934	NPC477158
Remote Similarity	0.5933	NPC226778
Remote Similarity	0.5933	NPC147000
Remote Similarity	0.5933	NPC150254
Remote Similarity	0.5933	NPC304761
Remote Similarity	0.5931	NPC303045
Remote Similarity	0.5931	NPC161972
Remote Similarity	0.5931	NPC58674
Remote Similarity	0.5928	NPC317030
Remote Similarity	0.5926	NPC6975
Remote Similarity	0.5924	NPC470508
Remote Similarity	0.5922	NPC469903
Remote Similarity	0.5918	NPC243716
Remote Similarity	0.5916	NPC192270
Remote Similarity	0.5916	NPC233936
Remote Similarity	0.5912	NPC310467
Remote Similarity	0.5912	NPC237420
Remote Similarity	0.5909	NPC319579
Remote Similarity	0.5906	NPC291610
Remote Similarity	0.5906	NPC476259
Remote Similarity	0.5906	NPC214988
Remote Similarity	0.5902	NPC471052
Remote Similarity	0.5902	NPC471051
Remote Similarity	0.5902	NPC471053
Remote Similarity	0.5902	NPC16667
Remote Similarity	0.5899	NPC206592
Remote Similarity	0.5899	NPC473341
Remote Similarity	0.5897	NPC173028
Remote Similarity	0.5897	NPC65215
Remote Similarity	0.5895	NPC133261
Remote Similarity	0.5895	NPC472443
Remote Similarity	0.5894	NPC475422
Remote Similarity	0.5893	NPC287401
Remote Similarity	0.5892	NPC474561
Remote Similarity	0.5892	NPC49954
Remote Similarity	0.589	NPC22746
Remote Similarity	0.5889	NPC80597
Remote Similarity	0.5889	NPC211572
Remote Similarity	0.5889	NPC75540
Remote Similarity	0.5889	NPC212376
Remote Similarity	0.5889	NPC70922
Remote Similarity	0.5886	NPC470824
Remote Similarity	0.5886	NPC138775
Remote Similarity	0.5886	NPC147957
Remote Similarity	0.5885	NPC472108
Remote Similarity	0.5885	NPC163055
Remote Similarity	0.5885	NPC477159
Remote Similarity	0.5885	NPC472444
Remote Similarity	0.5885	NPC139291
Remote Similarity	0.5882	NPC127741
Remote Similarity	0.5882	NPC478140
Remote Similarity	0.5876	NPC94752
Remote Similarity	0.5875	NPC283760
Remote Similarity	0.5874	NPC471307
Remote Similarity	0.5874	NPC141139
Remote Similarity	0.5874	NPC121872
Remote Similarity	0.5874	NPC87755
Remote Similarity	0.5874	NPC78041
Remote Similarity	0.5874	NPC209764

Drug Structure

NPD7969 OpenBabel08211712032D 53 55 0 0 1 0 0 0 0 0999 V2000 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 1.5000 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 -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 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 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 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 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 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 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 1.0000 0.0000 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 -4.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 35 1 0 0 0 0 4 35 1 0 0 0 0 5 35 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 25 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 2 0 0 0 0 14 16 1 0 0 0 0 14 28 2 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 29 2 0 0 0 0 17 29 1 0 0 0 0 18 26 2 0 0 0 0 18 27 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 38 1 0 0 0 0 21 32 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 41 1 0 0 0 0 27 36 1 0 0 0 0 28 37 1 0 0 0 0 29 47 1 0 0 0 0 30 19 1 1 0 0 0 30 31 1 0 0 0 0 30 39 1 0 0 0 0 31 23 1 6 0 0 0 31 42 1 0 0 0 0 32 40 2 3 0 0 0 32 43 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 33 40 1 0 0 0 0 34 39 2 3 0 0 0 34 44 1 0 0 0 0 37 48 1 0 0 0 0 37 49 1 0 0 0 0 38 50 1 0 0 0 0 41 47 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 47 2 0 0 0 0 46 47 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014804
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	464031
ChEBI
CAS Number

Drug Properties

Molecular Weight	669.34
ALogP	-0.5961
MLogP	3.99
XLogP	7.042
HDA	10
HBD	5
Rotatable Bonds	27
TPSA	169.22
RO5 Violation	2