NPASS drugs

Drug Information

Drug ID:	NPD7660
Drug Name:
Molecular Formula:	C32H28F3N5O4
Canonical SMILES:	CCOc1ccc(cc1)n1c(nc2c(c1=O)cccn2)[C@H](N(C(=O)Cc1ccc(cc1)OC(F)(F)F)Cc1cccnc1)C
Standard InCHI:	InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m1/s1
Standard InCHIKey:	WQTKNBPCJKRYPA-OAQYLSRUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7660

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	441
0.1-0.2	3305
0.2-0.3	9370
0.3-0.4	5262
0.4-0.5	9686
0.5-0.6	2138
0.6-0.7	679
0.7-0.8	9
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	0.7489	NPC157931
Intermediate Similarity	0.7384	NPC66777
Intermediate Similarity	0.7384	NPC471762
Intermediate Similarity	0.7342	NPC257851
Intermediate Similarity	0.7236	NPC75179
Intermediate Similarity	0.7207	NPC198401
Intermediate Similarity	0.7089	NPC323969
Intermediate Similarity	0.7061	NPC477549
Intermediate Similarity	0.7047	NPC303374
Remote Similarity	0.6983	NPC82548
Remote Similarity	0.6975	NPC168209
Remote Similarity	0.6929	NPC137353
Remote Similarity	0.6923	NPC470020
Remote Similarity	0.6923	NPC290689
Remote Similarity	0.6914	NPC186351
Remote Similarity	0.6911	NPC141053
Remote Similarity	0.6907	NPC236668
Remote Similarity	0.6894	NPC242923
Remote Similarity	0.6888	NPC216612
Remote Similarity	0.6888	NPC243633
Remote Similarity	0.6888	NPC175150
Remote Similarity	0.688	NPC174758
Remote Similarity	0.6878	NPC146976
Remote Similarity	0.6864	NPC264176
Remote Similarity	0.6853	NPC289086
Remote Similarity	0.6853	NPC72905
Remote Similarity	0.6842	NPC329631
Remote Similarity	0.6838	NPC287208
Remote Similarity	0.6818	NPC220851
Remote Similarity	0.6809	NPC174672
Remote Similarity	0.68	NPC101350
Remote Similarity	0.6795	NPC243850
Remote Similarity	0.679	NPC322482
Remote Similarity	0.6776	NPC74575
Remote Similarity	0.6773	NPC471614
Remote Similarity	0.6762	NPC471615
Remote Similarity	0.676	NPC235685
Remote Similarity	0.6736	NPC472099
Remote Similarity	0.6734	NPC49547
Remote Similarity	0.6732	NPC56271
Remote Similarity	0.6723	NPC193238
Remote Similarity	0.6721	NPC122436
Remote Similarity	0.6717	NPC478009
Remote Similarity	0.6708	NPC274982
Remote Similarity	0.6694	NPC308906
Remote Similarity	0.6693	NPC142385
Remote Similarity	0.668	NPC99891
Remote Similarity	0.668	NPC253675
Remote Similarity	0.668	NPC161801
Remote Similarity	0.668	NPC469727
Remote Similarity	0.6667	NPC196718
Remote Similarity	0.6667	NPC470018
Remote Similarity	0.6667	NPC208522
Remote Similarity	0.6653	NPC472098
Remote Similarity	0.6638	NPC476582
Remote Similarity	0.6638	NPC476578
Remote Similarity	0.6638	NPC4071
Remote Similarity	0.6629	NPC328928
Remote Similarity	0.6628	NPC53534
Remote Similarity	0.6627	NPC285343
Remote Similarity	0.6627	NPC470022
Remote Similarity	0.6617	NPC315467
Remote Similarity	0.6615	NPC314882
Remote Similarity	0.6612	NPC210434
Remote Similarity	0.6609	NPC121327
Remote Similarity	0.6604	NPC152620
Remote Similarity	0.66	NPC102593
Remote Similarity	0.66	NPC471004
Remote Similarity	0.6598	NPC50562
Remote Similarity	0.6595	NPC127085
Remote Similarity	0.6592	NPC478010
Remote Similarity	0.659	NPC472435
Remote Similarity	0.6586	NPC24019
Remote Similarity	0.6586	NPC116622
Remote Similarity	0.6583	NPC153980
Remote Similarity	0.6583	NPC6865
Remote Similarity	0.6578	NPC478006
Remote Similarity	0.6574	NPC220852
Remote Similarity	0.6573	NPC478078
Remote Similarity	0.657	NPC177996
Remote Similarity	0.657	NPC471192
Remote Similarity	0.657	NPC147983
Remote Similarity	0.657	NPC67658
Remote Similarity	0.657	NPC322064
Remote Similarity	0.6568	NPC165349
Remote Similarity	0.6568	NPC329708
Remote Similarity	0.6568	NPC118832
Remote Similarity	0.6568	NPC36229
Remote Similarity	0.6568	NPC47059
Remote Similarity	0.6568	NPC16452
Remote Similarity	0.6568	NPC476581
Remote Similarity	0.6568	NPC274291
Remote Similarity	0.6568	NPC264166
Remote Similarity	0.6564	NPC26543
Remote Similarity	0.656	NPC260434
Remote Similarity	0.6559	NPC473449
Remote Similarity	0.6557	NPC313804
Remote Similarity	0.6557	NPC315804
Remote Similarity	0.6553	NPC143977
Remote Similarity	0.6543	NPC305984
Remote Similarity	0.6543	NPC27041
Remote Similarity	0.6542	NPC72956
Remote Similarity	0.6537	NPC472434
Remote Similarity	0.6529	NPC16066
Remote Similarity	0.6525	NPC270515
Remote Similarity	0.6525	NPC91868
Remote Similarity	0.6525	NPC63971
Remote Similarity	0.6522	NPC470017
Remote Similarity	0.6522	NPC195268
Remote Similarity	0.6522	NPC133140
Remote Similarity	0.652	NPC115595
Remote Similarity	0.6515	NPC472436
Remote Similarity	0.6515	NPC74619
Remote Similarity	0.6508	NPC172222
Remote Similarity	0.6502	NPC62995
Remote Similarity	0.6502	NPC478083
Remote Similarity	0.6502	NPC148183
Remote Similarity	0.6502	NPC152768
Remote Similarity	0.65	NPC269367
Remote Similarity	0.6498	NPC285558
Remote Similarity	0.6498	NPC316224
Remote Similarity	0.6496	NPC472061
Remote Similarity	0.6496	NPC287437
Remote Similarity	0.6494	NPC477112
Remote Similarity	0.6492	NPC21638
Remote Similarity	0.6492	NPC477900
Remote Similarity	0.6492	NPC477899
Remote Similarity	0.649	NPC17565
Remote Similarity	0.6488	NPC74562
Remote Similarity	0.6488	NPC151781
Remote Similarity	0.6488	NPC316181
Remote Similarity	0.6483	NPC295898
Remote Similarity	0.6482	NPC170751
Remote Similarity	0.6482	NPC327769
Remote Similarity	0.6481	NPC473814
Remote Similarity	0.6481	NPC78767
Remote Similarity	0.648	NPC246381
Remote Similarity	0.648	NPC311906
Remote Similarity	0.648	NPC194740
Remote Similarity	0.6475	NPC313327
Remote Similarity	0.6475	NPC67401
Remote Similarity	0.6471	NPC478011
Remote Similarity	0.6466	NPC24370
Remote Similarity	0.6466	NPC93390
Remote Similarity	0.6466	NPC319232
Remote Similarity	0.6464	NPC326930
Remote Similarity	0.6464	NPC475301
Remote Similarity	0.6463	NPC128115
Remote Similarity	0.6463	NPC477901
Remote Similarity	0.6447	NPC314176
Remote Similarity	0.6446	NPC471603
Remote Similarity	0.6446	NPC471194
Remote Similarity	0.6446	NPC471193
Remote Similarity	0.6444	NPC313189
Remote Similarity	0.6444	NPC73994
Remote Similarity	0.6444	NPC271792
Remote Similarity	0.6444	NPC16249
Remote Similarity	0.6443	NPC96584
Remote Similarity	0.6443	NPC255800
Remote Similarity	0.6443	NPC22481
Remote Similarity	0.6441	NPC31930
Remote Similarity	0.644	NPC187145
Remote Similarity	0.6439	NPC13603
Remote Similarity	0.6432	NPC167860
Remote Similarity	0.6432	NPC46895
Remote Similarity	0.6432	NPC123976
Remote Similarity	0.6431	NPC28945
Remote Similarity	0.6429	NPC201508
Remote Similarity	0.6426	NPC329982
Remote Similarity	0.6426	NPC81535
Remote Similarity	0.6425	NPC476518
Remote Similarity	0.6423	NPC298436
Remote Similarity	0.6422	NPC198673
Remote Similarity	0.642	NPC119134
Remote Similarity	0.6417	NPC90875
Remote Similarity	0.6417	NPC208898
Remote Similarity	0.6414	NPC211813
Remote Similarity	0.6414	NPC314954
Remote Similarity	0.6411	NPC235364
Remote Similarity	0.641	NPC90229
Remote Similarity	0.6409	NPC81939
Remote Similarity	0.6407	NPC92803
Remote Similarity	0.6403	NPC233334
Remote Similarity	0.6402	NPC53255
Remote Similarity	0.6402	NPC470164
Remote Similarity	0.6402	NPC323345
Remote Similarity	0.6402	NPC478045
Remote Similarity	0.6402	NPC85879
Remote Similarity	0.6396	NPC249614
Remote Similarity	0.6396	NPC14651
Remote Similarity	0.6396	NPC121658
Remote Similarity	0.6395	NPC135950
Remote Similarity	0.6393	NPC237740
Remote Similarity	0.6392	NPC108342
Remote Similarity	0.6392	NPC295228
Remote Similarity	0.639	NPC196449
Remote Similarity	0.639	NPC314222
Remote Similarity	0.6389	NPC278525
Remote Similarity	0.6386	NPC65277
Remote Similarity	0.6385	NPC475533

Drug Structure

NPD7660 OpenBabel08211712032D 44 48 0 0 1 0 0 0 0 0999 V2000 4.3301 0.5000 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 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 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 -2.5981 4.5000 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 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 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 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 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 -3.4641 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 -0.8660 1.5000 0.0000 C 0 0 2 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 3.5000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 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 -2.5981 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7942 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2942 -0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 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 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 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 3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 43 1 0 0 0 0 4 6 2 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 5 17 1 0 0 0 0 6 23 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 22 2 0 0 0 0 9 13 2 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 24 2 0 0 0 0 11 15 2 0 0 0 0 11 24 1 0 0 0 0 12 26 2 0 0 0 0 13 26 1 0 0 0 0 14 25 2 0 0 0 0 15 25 1 0 0 0 0 16 36 2 0 0 0 0 17 37 2 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 23 2 0 0 0 0 19 36 1 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 21 2 1 6 0 0 0 21 30 1 0 0 0 0 21 39 1 0 0 0 0 24 40 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 28 39 1 0 0 0 0 28 41 2 0 0 0 0 29 37 1 0 0 0 0 29 38 1 0 0 0 0 30 38 2 0 0 0 0 30 40 1 0 0 0 0 31 40 1 0 0 0 0 31 42 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC007517
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24957182
ChEBI
CAS Number

Drug Properties

Molecular Weight	603.21
ALogP	0.9888
MLogP	3.66
XLogP	6.472
HDA	7
HBD	0
Rotatable Bonds	17
TPSA	97.22
RO5 Violation	2