NPASS drugs

Drug Information

Drug ID:	NPD6639
Drug Name:
Molecular Formula:	C26H34F3N3O3S
Canonical SMILES:	CSc1ccccc1N(C(=O)CN(C(=O)OCC(C)C)CCN(C)C)Cc1cccc(c1)C(F)(F)F
Standard InCHI:	InChI=1S/C26H34F3N3O3S/c1-19(2)18-35-25(34)31(14-13-30(3)4)17-24(33)32(22-11-6-7-12-23(22)36-5)16-20-9-8-10-21(15-20)26(27,28)29/h6-12,15,19H,13-14,16-18H2,1-5H3
Standard InCHIKey:	MJOGWNMYQLVUOU-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6639

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	120
0.1-0.2	1835
0.2-0.3	10878
0.3-0.4	13059
0.4-0.5	4006
0.5-0.6	959
0.6-0.7	32
0.7-0.8	1
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	0.7448	NPC473417
Remote Similarity	0.6923	NPC228515
Remote Similarity	0.6712	NPC316582
Remote Similarity	0.6564	NPC321617
Remote Similarity	0.6496	NPC291610
Remote Similarity	0.6485	NPC66936
Remote Similarity	0.6438	NPC470301
Remote Similarity	0.6392	NPC325599
Remote Similarity	0.6284	NPC31651
Remote Similarity	0.6268	NPC20322
Remote Similarity	0.6243	NPC328270
Remote Similarity	0.6235	NPC186284
Remote Similarity	0.6235	NPC22082
Remote Similarity	0.6205	NPC212799
Remote Similarity	0.62	NPC226143
Remote Similarity	0.6199	NPC104345
Remote Similarity	0.6199	NPC222029
Remote Similarity	0.6174	NPC192209
Remote Similarity	0.617	NPC328877
Remote Similarity	0.6159	NPC302169
Remote Similarity	0.6139	NPC53044
Remote Similarity	0.6129	NPC250476
Remote Similarity	0.6127	NPC473418
Remote Similarity	0.6115	NPC187231
Remote Similarity	0.6069	NPC276085
Remote Similarity	0.6029	NPC473661
Remote Similarity	0.6024	NPC470822
Remote Similarity	0.6014	NPC296163
Remote Similarity	0.6013	NPC314192
Remote Similarity	0.6013	NPC475915
Remote Similarity	0.6012	NPC469560
Remote Similarity	0.6	NPC75496
Remote Similarity	0.6	NPC243756
Remote Similarity	0.5988	NPC313850
Remote Similarity	0.5988	NPC471123
Remote Similarity	0.5976	NPC130251
Remote Similarity	0.5965	NPC122106
Remote Similarity	0.5963	NPC162417
Remote Similarity	0.5963	NPC316104
Remote Similarity	0.5963	NPC313352
Remote Similarity	0.5962	NPC470343
Remote Similarity	0.5962	NPC472244
Remote Similarity	0.596	NPC313449
Remote Similarity	0.5952	NPC105717
Remote Similarity	0.5951	NPC287358
Remote Similarity	0.5948	NPC112373
Remote Similarity	0.5948	NPC258531
Remote Similarity	0.5948	NPC161956
Remote Similarity	0.5941	NPC473329
Remote Similarity	0.5939	NPC301760
Remote Similarity	0.5938	NPC8761
Remote Similarity	0.5938	NPC44805
Remote Similarity	0.5924	NPC322433
Remote Similarity	0.592	NPC113946
Remote Similarity	0.5917	NPC254798
Remote Similarity	0.5915	NPC83214
Remote Similarity	0.5909	NPC257490
Remote Similarity	0.5906	NPC57051
Remote Similarity	0.5906	NPC187036
Remote Similarity	0.589	NPC267508
Remote Similarity	0.5886	NPC476950
Remote Similarity	0.5882	NPC177684
Remote Similarity	0.5882	NPC109787
Remote Similarity	0.5882	NPC291962
Remote Similarity	0.5875	NPC157311
Remote Similarity	0.5875	NPC231382
Remote Similarity	0.5856	NPC473743
Remote Similarity	0.5856	NPC285622
Remote Similarity	0.5852	NPC225319
Remote Similarity	0.5852	NPC201424
Remote Similarity	0.5847	NPC14325
Remote Similarity	0.5847	NPC28848
Remote Similarity	0.5845	NPC326792
Remote Similarity	0.5838	NPC478076
Remote Similarity	0.5824	NPC13470
Remote Similarity	0.5819	NPC472101
Remote Similarity	0.5819	NPC472120
Remote Similarity	0.5817	NPC220698
Remote Similarity	0.5814	NPC154602
Remote Similarity	0.5814	NPC286551
Remote Similarity	0.5799	NPC477556
Remote Similarity	0.5789	NPC313673
Remote Similarity	0.5789	NPC470544
Remote Similarity	0.5786	NPC239990
Remote Similarity	0.5786	NPC89923
Remote Similarity	0.5786	NPC71933
Remote Similarity	0.5786	NPC105114
Remote Similarity	0.5786	NPC152850
Remote Similarity	0.5783	NPC315051
Remote Similarity	0.578	NPC285381
Remote Similarity	0.5774	NPC478040
Remote Similarity	0.5771	NPC29285
Remote Similarity	0.5769	NPC242269
Remote Similarity	0.5765	NPC470440
Remote Similarity	0.5763	NPC68650
Remote Similarity	0.5763	NPC474058
Remote Similarity	0.5752	NPC470545
Remote Similarity	0.5751	NPC294693
Remote Similarity	0.575	NPC150863
Remote Similarity	0.5749	NPC468984
Remote Similarity	0.5749	NPC471164
Remote Similarity	0.5747	NPC281094
Remote Similarity	0.5746	NPC91895
Remote Similarity	0.574	NPC314186
Remote Similarity	0.5735	NPC471741
Remote Similarity	0.5732	NPC300299
Remote Similarity	0.5724	NPC288232
Remote Similarity	0.5723	NPC136453
Remote Similarity	0.5722	NPC161143
Remote Similarity	0.5722	NPC472114
Remote Similarity	0.5722	NPC475920
Remote Similarity	0.5722	NPC472115
Remote Similarity	0.5714	NPC280807
Remote Similarity	0.5714	NPC470546
Remote Similarity	0.5714	NPC314431
Remote Similarity	0.5714	NPC472245
Remote Similarity	0.5714	NPC300315
Remote Similarity	0.5707	NPC128582
Remote Similarity	0.5707	NPC122427
Remote Similarity	0.5707	NPC329961
Remote Similarity	0.5706	NPC470824
Remote Similarity	0.5705	NPC71684
Remote Similarity	0.5698	NPC242000
Remote Similarity	0.5698	NPC189116
Remote Similarity	0.5698	NPC477974
Remote Similarity	0.5696	NPC192533
Remote Similarity	0.5691	NPC475248
Remote Similarity	0.5691	NPC63047
Remote Similarity	0.5687	NPC478079
Remote Similarity	0.5683	NPC96901
Remote Similarity	0.5682	NPC469536
Remote Similarity	0.568	NPC469537
Remote Similarity	0.568	NPC308197
Remote Similarity	0.568	NPC322878
Remote Similarity	0.5674	NPC309531
Remote Similarity	0.5674	NPC472102
Remote Similarity	0.5669	NPC39818
Remote Similarity	0.5667	NPC472106
Remote Similarity	0.5662	NPC53492
Remote Similarity	0.5659	NPC65080
Remote Similarity	0.5657	NPC161108
Remote Similarity	0.5657	NPC471132
Remote Similarity	0.5655	NPC161069
Remote Similarity	0.5652	NPC209389
Remote Similarity	0.5648	NPC165538
Remote Similarity	0.5644	NPC470491
Remote Similarity	0.5643	NPC474974
Remote Similarity	0.5642	NPC282339
Remote Similarity	0.5642	NPC99632
Remote Similarity	0.5642	NPC472117
Remote Similarity	0.5635	NPC279527
Remote Similarity	0.5635	NPC214960
Remote Similarity	0.5625	NPC473298
Remote Similarity	0.5625	NPC252794
Remote Similarity	0.5621	NPC238499
Remote Similarity	0.5617	NPC9856
Remote Similarity	0.5615	NPC11149
Remote Similarity	0.5615	NPC286994
Remote Similarity	0.5608	NPC302235
Remote Similarity	0.5605	NPC103292
Remote Similarity	0.5602	NPC127741
Remote Similarity	0.56	NPC117032

Drug Structure

NPD6639 OpenBabel08211710072D 36 37 0 0 0 0 0 0 0 0999 V2000 1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 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 -1.0000 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 0.0000 2.0000 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 3.4641 3.0000 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 2.5981 3.5000 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 0.5000 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 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -5.5000 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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 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 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 2.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 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 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 36 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 20 1 0 0 0 0 10 21 2 0 0 0 0 11 22 2 0 0 0 0 12 23 2 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 32 1 0 0 0 0 17 24 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 32 1 0 0 0 0 23 36 1 0 0 0 0 24 32 1 0 0 0 0 24 33 2 0 0 0 0 25 31 1 0 0 0 0 25 34 2 0 0 0 0 25 35 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010318
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	525.23
ALogP	1.7075
MLogP	3.22
XLogP	6.567
HDA	6
HBD	0
Rotatable Bonds	23
TPSA	78.39
RO5 Violation	2