NPASS drugs

Drug Information

Drug ID:	NPD6960
Drug Name:
Molecular Formula:	C28H23F7N6O4S2
Canonical SMILES:	OC(=NCc1ccc(c(c1)F)OC(F)(F)F)[C@H]1CN(CCN1S(=O)(=O)c1ccc(cc1)C(F)(F)F)c1sc2c(n1)nc(nc2)C1CC1
Standard InCHI:	InChI=1S/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)/t20-/m1/s1
Standard InCHIKey:	JQLOVYLALGSISI-HXUWFJFHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6960

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	653
0.1-0.2	7787
0.2-0.3	5970
0.3-0.4	12281
0.4-0.5	3457
0.5-0.6	713
0.6-0.7	29
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	0.6813	NPC160666
Remote Similarity	0.6639	NPC471603
Remote Similarity	0.6598	NPC242923
Remote Similarity	0.6546	NPC250178
Remote Similarity	0.6384	NPC150447
Remote Similarity	0.6364	NPC316756
Remote Similarity	0.6349	NPC308906
Remote Similarity	0.6326	NPC39092
Remote Similarity	0.6314	NPC472289
Remote Similarity	0.625	NPC130570
Remote Similarity	0.623	NPC469308
Remote Similarity	0.6222	NPC56271
Remote Similarity	0.6212	NPC30540
Remote Similarity	0.6185	NPC472031
Remote Similarity	0.6185	NPC472067
Remote Similarity	0.6185	NPC472066
Remote Similarity	0.618	NPC477806
Remote Similarity	0.618	NPC477796
Remote Similarity	0.618	NPC477805
Remote Similarity	0.618	NPC477795
Remote Similarity	0.6154	NPC315822
Remote Similarity	0.6139	NPC153467
Remote Similarity	0.613	NPC115595
Remote Similarity	0.6116	NPC280638
Remote Similarity	0.6089	NPC257511
Remote Similarity	0.6077	NPC103687
Remote Similarity	0.6077	NPC132631
Remote Similarity	0.6059	NPC144114
Remote Similarity	0.6017	NPC134079
Remote Similarity	0.5993	NPC472068
Remote Similarity	0.5969	NPC213530
Remote Similarity	0.5969	NPC193267
Remote Similarity	0.5954	NPC2497
Remote Similarity	0.595	NPC41982
Remote Similarity	0.5932	NPC107160
Remote Similarity	0.5931	NPC471178
Remote Similarity	0.592	NPC75498
Remote Similarity	0.5913	NPC59779
Remote Similarity	0.5913	NPC124542
Remote Similarity	0.5913	NPC471177
Remote Similarity	0.5909	NPC314954
Remote Similarity	0.5906	NPC167860
Remote Similarity	0.5906	NPC123976
Remote Similarity	0.5868	NPC206251
Remote Similarity	0.5868	NPC74382
Remote Similarity	0.5858	NPC477891
Remote Similarity	0.5836	NPC295228
Remote Similarity	0.5833	NPC264166
Remote Similarity	0.5833	NPC274291
Remote Similarity	0.5833	NPC165349
Remote Similarity	0.5833	NPC329708
Remote Similarity	0.5833	NPC285558
Remote Similarity	0.5833	NPC47059
Remote Similarity	0.5833	NPC118832
Remote Similarity	0.583	NPC12100
Remote Similarity	0.5824	NPC75179
Remote Similarity	0.5823	NPC287437
Remote Similarity	0.5805	NPC208060
Remote Similarity	0.5804	NPC469589
Remote Similarity	0.5803	NPC470504
Remote Similarity	0.5799	NPC24802
Remote Similarity	0.5798	NPC112206
Remote Similarity	0.5798	NPC202605
Remote Similarity	0.5794	NPC475774
Remote Similarity	0.5787	NPC164664
Remote Similarity	0.5781	NPC290689
Remote Similarity	0.5781	NPC113369
Remote Similarity	0.5777	NPC31930
Remote Similarity	0.5776	NPC51854
Remote Similarity	0.5772	NPC471614
Remote Similarity	0.5771	NPC36229
Remote Similarity	0.5771	NPC16452
Remote Similarity	0.5771	NPC476581
Remote Similarity	0.5766	NPC473053
Remote Similarity	0.5763	NPC476688
Remote Similarity	0.5763	NPC476686
Remote Similarity	0.5763	NPC105758
Remote Similarity	0.576	NPC4071
Remote Similarity	0.576	NPC476578
Remote Similarity	0.576	NPC476582
Remote Similarity	0.5752	NPC323244
Remote Similarity	0.5752	NPC187145
Remote Similarity	0.575	NPC168486
Remote Similarity	0.575	NPC222592
Remote Similarity	0.5748	NPC472111
Remote Similarity	0.5748	NPC470164
Remote Similarity	0.5748	NPC323345
Remote Similarity	0.5746	NPC21461
Remote Similarity	0.5743	NPC267928
Remote Similarity	0.574	NPC9729
Remote Similarity	0.5736	NPC53069
Remote Similarity	0.5736	NPC296482
Remote Similarity	0.5736	NPC202768
Remote Similarity	0.573	NPC171393
Remote Similarity	0.573	NPC295452
Remote Similarity	0.5725	NPC313189
Remote Similarity	0.5725	NPC48317
Remote Similarity	0.5725	NPC101543
Remote Similarity	0.5725	NPC328924
Remote Similarity	0.5714	NPC230805
Remote Similarity	0.5714	NPC224327
Remote Similarity	0.5709	NPC133140
Remote Similarity	0.5709	NPC195268
Remote Similarity	0.5709	NPC477633
Remote Similarity	0.5685	NPC249662
Remote Similarity	0.5684	NPC97367
Remote Similarity	0.5681	NPC174758
Remote Similarity	0.5678	NPC278874
Remote Similarity	0.5676	NPC96405
Remote Similarity	0.5676	NPC171409
Remote Similarity	0.5673	NPC254762
Remote Similarity	0.5669	NPC143325
Remote Similarity	0.5667	NPC469554
Remote Similarity	0.5665	NPC136924
Remote Similarity	0.5664	NPC135549
Remote Similarity	0.5661	NPC266551
Remote Similarity	0.5661	NPC161887
Remote Similarity	0.5661	NPC219963
Remote Similarity	0.5654	NPC63109
Remote Similarity	0.5654	NPC471080
Remote Similarity	0.5654	NPC469592
Remote Similarity	0.5652	NPC232727
Remote Similarity	0.5647	NPC470500
Remote Similarity	0.5646	NPC141053
Remote Similarity	0.5646	NPC470889
Remote Similarity	0.5645	NPC324149
Remote Similarity	0.5642	NPC287208
Remote Similarity	0.5642	NPC475910
Remote Similarity	0.563	NPC201508
Remote Similarity	0.5627	NPC469594
Remote Similarity	0.5623	NPC17305
Remote Similarity	0.5623	NPC216221
Remote Similarity	0.5622	NPC329541
Remote Similarity	0.5618	NPC471615
Remote Similarity	0.5615	NPC26679
Remote Similarity	0.5615	NPC251036
Remote Similarity	0.5613	NPC19872
Remote Similarity	0.5613	NPC121772
Remote Similarity	0.5613	NPC477019
Remote Similarity	0.5611	NPC8022
Remote Similarity	0.5611	NPC62995
Remote Similarity	0.5611	NPC470799
Remote Similarity	0.5602	NPC46970

Drug Structure

NPD6960 OpenBabel08211711352D 48 53 0 0 1 0 0 0 0 0999 V2000 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -8.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -9.1369 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 6.0622 -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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 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 -1.0000 -6.4049 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -8.1369 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 5.1962 -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 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 -0.5000 -5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.5388 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 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -7.2709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -6.4049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -4.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -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 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 6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -4.5878 0.0000 S 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 0.8660 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 2 0 0 0 0 5 7 2 0 0 0 0 5 17 1 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 13 22 2 0 0 0 0 13 36 1 0 0 0 0 14 20 1 0 0 0 0 14 40 1 0 0 0 0 16 23 1 0 0 0 0 17 27 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 29 1 0 0 0 0 20 25 1 1 0 0 0 20 41 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 36 2 0 0 0 0 23 38 1 0 0 0 0 24 38 2 0 0 0 0 24 39 1 0 0 0 0 25 37 2 3 0 0 0 25 42 1 0 0 0 0 26 39 2 0 0 0 0 26 40 1 0 0 0 0 26 46 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 28 45 1 0 0 0 0 41 47 1 0 0 0 0 42 48 1 0 0 0 0 43 47 2 0 0 0 0 44 47 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000796
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	57519700
ChEBI
CAS Number

Drug Properties

Molecular Weight	704.11
ALogP	3.1182
MLogP	2.45
XLogP	6.197
HDA	9
HBD	1
Rotatable Bonds	18
TPSA	157.73
RO5 Violation	1