NPASS drugs

Drug Information

Drug ID:	NPD6970
Drug Name:	Ly-2090314
Molecular Formula:	C28H25FN6O3
Canonical SMILES:	Fc1cc2CN(CCn3c2c(c1)c(c3)C1=C(C(=O)N=C1O)c1cnc2n1cccc2)C(=O)N1CCCCC1
Standard InCHI:	InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)
Standard InCHIKey:	HRJWTAWVFDCTGO-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6970

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	540
0.1-0.2	3615
0.2-0.3	12929
0.3-0.4	9735
0.4-0.5	1689
0.5-0.6	1718
0.6-0.7	641
0.7-0.8	22
0.8-0.85	1
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	0.8333	NPC282247
Intermediate Similarity	0.786	NPC156003
Intermediate Similarity	0.7521	NPC116622
Intermediate Similarity	0.7325	NPC471603
Intermediate Similarity	0.7308	NPC130570
Intermediate Similarity	0.7285	NPC131887
Intermediate Similarity	0.7227	NPC69843
Intermediate Similarity	0.7211	NPC63109
Intermediate Similarity	0.7207	NPC474916
Intermediate Similarity	0.7143	NPC171393
Intermediate Similarity	0.7143	NPC295452
Intermediate Similarity	0.7143	NPC476491
Intermediate Similarity	0.713	NPC54981
Intermediate Similarity	0.7123	NPC317054
Intermediate Similarity	0.7115	NPC74619
Intermediate Similarity	0.708	NPC211813
Intermediate Similarity	0.7074	NPC116555
Intermediate Similarity	0.7073	NPC39092
Intermediate Similarity	0.7051	NPC267811
Intermediate Similarity	0.7048	NPC200836
Intermediate Similarity	0.7021	NPC473310
Intermediate Similarity	0.7	NPC472289
Intermediate Similarity	0.7	NPC71238
Remote Similarity	0.6991	NPC24864
Remote Similarity	0.6974	NPC53144
Remote Similarity	0.6958	NPC132631
Remote Similarity	0.6958	NPC103687
Remote Similarity	0.6942	NPC477176
Remote Similarity	0.6942	NPC470729
Remote Similarity	0.693	NPC57398
Remote Similarity	0.6929	NPC107160
Remote Similarity	0.6914	NPC474877
Remote Similarity	0.691	NPC242923
Remote Similarity	0.691	NPC72956
Remote Similarity	0.6905	NPC478185
Remote Similarity	0.6903	NPC212213
Remote Similarity	0.6898	NPC64436
Remote Similarity	0.6887	NPC56233
Remote Similarity	0.6883	NPC166492
Remote Similarity	0.6883	NPC473362
Remote Similarity	0.688	NPC6865
Remote Similarity	0.688	NPC153980
Remote Similarity	0.6875	NPC229893
Remote Similarity	0.6872	NPC470730
Remote Similarity	0.6872	NPC477175
Remote Similarity	0.6872	NPC478182
Remote Similarity	0.6862	NPC471506
Remote Similarity	0.6856	NPC476073
Remote Similarity	0.6856	NPC77101
Remote Similarity	0.6844	NPC475859
Remote Similarity	0.6844	NPC475969
Remote Similarity	0.6816	NPC165743
Remote Similarity	0.681	NPC293487
Remote Similarity	0.6809	NPC471193
Remote Similarity	0.6809	NPC471194
Remote Similarity	0.6795	NPC85273
Remote Similarity	0.6793	NPC471192
Remote Similarity	0.6792	NPC478184
Remote Similarity	0.6789	NPC248462
Remote Similarity	0.6787	NPC15102
Remote Similarity	0.6783	NPC328318
Remote Similarity	0.6783	NPC328596
Remote Similarity	0.6774	NPC28945
Remote Similarity	0.6774	NPC285343
Remote Similarity	0.6767	NPC471191
Remote Similarity	0.6765	NPC476041
Remote Similarity	0.6765	NPC304926
Remote Similarity	0.6757	NPC62749
Remote Similarity	0.6754	NPC67288
Remote Similarity	0.6754	NPC239954
Remote Similarity	0.6751	NPC250835
Remote Similarity	0.6748	NPC207686
Remote Similarity	0.6738	NPC243850
Remote Similarity	0.6736	NPC476817
Remote Similarity	0.6736	NPC40455
Remote Similarity	0.6736	NPC264285
Remote Similarity	0.6729	NPC478183
Remote Similarity	0.6726	NPC198673
Remote Similarity	0.6724	NPC473376
Remote Similarity	0.6721	NPC220852
Remote Similarity	0.6709	NPC31700
Remote Similarity	0.6707	NPC470323
Remote Similarity	0.6707	NPC477177
Remote Similarity	0.6707	NPC21461
Remote Similarity	0.6696	NPC213629
Remote Similarity	0.6695	NPC317373
Remote Similarity	0.6695	NPC477715
Remote Similarity	0.6691	NPC477633
Remote Similarity	0.6682	NPC16659
Remote Similarity	0.6681	NPC317701
Remote Similarity	0.6681	NPC168911
Remote Similarity	0.6681	NPC265576
Remote Similarity	0.668	NPC41679
Remote Similarity	0.668	NPC272174
Remote Similarity	0.668	NPC2497
Remote Similarity	0.668	NPC935
Remote Similarity	0.668	NPC267078
Remote Similarity	0.6667	NPC477549
Remote Similarity	0.6667	NPC32534
Remote Similarity	0.6667	NPC477714
Remote Similarity	0.6653	NPC63279
Remote Similarity	0.6653	NPC477861
Remote Similarity	0.6653	NPC474896
Remote Similarity	0.6653	NPC474357
Remote Similarity	0.6652	NPC475070
Remote Similarity	0.6652	NPC293917
Remote Similarity	0.6652	NPC477891
Remote Similarity	0.6652	NPC327592
Remote Similarity	0.6639	NPC98371
Remote Similarity	0.6639	NPC313884
Remote Similarity	0.6639	NPC308906
Remote Similarity	0.6638	NPC82548
Remote Similarity	0.6638	NPC227582
Remote Similarity	0.6637	NPC473763
Remote Similarity	0.6637	NPC117244
Remote Similarity	0.6636	NPC265710
Remote Similarity	0.6627	NPC263937
Remote Similarity	0.6627	NPC94428
Remote Similarity	0.6627	NPC297642
Remote Similarity	0.6626	NPC31097
Remote Similarity	0.6626	NPC16352
Remote Similarity	0.6624	NPC320968
Remote Similarity	0.6612	NPC475338
Remote Similarity	0.6612	NPC909
Remote Similarity	0.661	NPC174672
Remote Similarity	0.6607	NPC478077
Remote Similarity	0.6601	NPC473312
Remote Similarity	0.6595	NPC469308
Remote Similarity	0.6595	NPC54537
Remote Similarity	0.6595	NPC300183
Remote Similarity	0.659	NPC91895
Remote Similarity	0.6585	NPC475258
Remote Similarity	0.6585	NPC6215
Remote Similarity	0.6583	NPC470732
Remote Similarity	0.6583	NPC147983
Remote Similarity	0.6583	NPC177996
Remote Similarity	0.658	NPC81535
Remote Similarity	0.658	NPC477634
Remote Similarity	0.6578	NPC17059
Remote Similarity	0.6577	NPC113626
Remote Similarity	0.6562	NPC308931
Remote Similarity	0.6562	NPC99939
Remote Similarity	0.6561	NPC81175
Remote Similarity	0.6557	NPC253987
Remote Similarity	0.6557	NPC312942
Remote Similarity	0.6557	NPC327095
Remote Similarity	0.6555	NPC82370
Remote Similarity	0.6553	NPC238457
Remote Similarity	0.6553	NPC475288
Remote Similarity	0.6552	NPC252338
Remote Similarity	0.655	NPC195314
Remote Similarity	0.6542	NPC237740
Remote Similarity	0.654	NPC174758
Remote Similarity	0.6537	NPC171317
Remote Similarity	0.6533	NPC94752
Remote Similarity	0.6529	NPC475736
Remote Similarity	0.6526	NPC129721
Remote Similarity	0.6523	NPC178858
Remote Similarity	0.652	NPC141053
Remote Similarity	0.6516	NPC59269
Remote Similarity	0.6516	NPC473380
Remote Similarity	0.6516	NPC240088
Remote Similarity	0.6515	NPC470731
Remote Similarity	0.6511	NPC472259
Remote Similarity	0.6507	NPC326422
Remote Similarity	0.6506	NPC476451
Remote Similarity	0.6504	NPC19170
Remote Similarity	0.6502	NPC250178
Remote Similarity	0.65	NPC317752
Remote Similarity	0.65	NPC473757
Remote Similarity	0.65	NPC54744
Remote Similarity	0.6498	NPC107836
Remote Similarity	0.649	NPC220851
Remote Similarity	0.6488	NPC27041
Remote Similarity	0.6486	NPC12649
Remote Similarity	0.6476	NPC321708
Remote Similarity	0.6473	NPC48938
Remote Similarity	0.6473	NPC478157
Remote Similarity	0.6463	NPC324149
Remote Similarity	0.646	NPC17273
Remote Similarity	0.646	NPC141612
Remote Similarity	0.646	NPC135601
Remote Similarity	0.6458	NPC318299
Remote Similarity	0.6457	NPC15840
Remote Similarity	0.6456	NPC54420
Remote Similarity	0.6452	NPC476492
Remote Similarity	0.6452	NPC323244
Remote Similarity	0.6446	NPC472027
Remote Similarity	0.6445	NPC40070
Remote Similarity	0.6444	NPC5145
Remote Similarity	0.6444	NPC472119
Remote Similarity	0.6444	NPC472294
Remote Similarity	0.6444	NPC165495
Remote Similarity	0.6441	NPC234987
Remote Similarity	0.6441	NPC326575
Remote Similarity	0.6438	NPC100321
Remote Similarity	0.6437	NPC476818
Remote Similarity	0.6435	NPC470203
Remote Similarity	0.6432	NPC476219
Remote Similarity	0.6432	NPC476297

Drug Structure

NPD6970 OpenBabel08211711352D 39 45 0 0 0 0 0 0 0 0999 V2000 8.2146 -3.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9432 -3.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2149 -2.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7371 -2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9432 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 -4.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7377 -2.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2599 -1.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 -2.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7691 -1.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4756 -1.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9187 1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 -3.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5122 0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8208 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6619 1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 -3.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0777 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 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 6.7831 -0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 2.9344 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -3.8781 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 7.2602 -1.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0777 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7834 -0.3452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 -2.5691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 1.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3056 0.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 2.0032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 22 1 0 0 0 0 7 32 1 0 0 0 0 8 32 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 21 2 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 25 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 30 2 0 0 0 0 22 35 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 33 1 0 0 0 0 26 31 2 0 0 0 0 26 36 1 0 0 0 0 27 31 1 0 0 0 0 27 37 2 0 0 0 0 28 32 1 0 0 0 0 28 34 1 0 0 0 0 28 38 2 0 0 0 0 36 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002710
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10029385
ChEBI
CAS Number

Drug Properties

Molecular Weight	512.20
ALogP	-1.7023
MLogP	3.44
XLogP	3.132
HDA	9
HBD	1
Rotatable Bonds	6
TPSA	95.44
RO5 Violation	0