NPASS drugs

Drug Information

Drug ID:	NPD6954
Drug Name:	LY-686017
Molecular Formula:	C28H16ClF6N5O
Canonical SMILES:	Clc1ccccc1C(=O)c1cccnc1c1nnn(c1c1ccncc1)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Standard InCHI:	InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2
Standard InCHIKey:	CAVRKWRKTNINFF-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6954

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	652
0.1-0.2	5781
0.2-0.3	13308
0.3-0.4	7943
0.4-0.5	1321
0.5-0.6	1529
0.6-0.7	333
0.7-0.8	23
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	0.7871	NPC128244
Intermediate Similarity	0.7512	NPC326422
Intermediate Similarity	0.7441	NPC317701
Intermediate Similarity	0.7387	NPC237188
Intermediate Similarity	0.73	NPC157583
Intermediate Similarity	0.7296	NPC56233
Intermediate Similarity	0.7277	NPC191415
Intermediate Similarity	0.7228	NPC73994
Intermediate Similarity	0.7212	NPC216550
Intermediate Similarity	0.7206	NPC467063
Intermediate Similarity	0.7177	NPC304203
Intermediate Similarity	0.7156	NPC167710
Intermediate Similarity	0.715	NPC252572
Intermediate Similarity	0.7129	NPC272458
Intermediate Similarity	0.7115	NPC324091
Intermediate Similarity	0.7107	NPC265100
Intermediate Similarity	0.7081	NPC476460
Intermediate Similarity	0.7073	NPC102755
Intermediate Similarity	0.7067	NPC255909
Intermediate Similarity	0.7044	NPC83774
Intermediate Similarity	0.7042	NPC474916
Intermediate Similarity	0.7039	NPC477003
Intermediate Similarity	0.703	NPC471579
Remote Similarity	0.6986	NPC103119
Remote Similarity	0.6977	NPC121327
Remote Similarity	0.6976	NPC61011
Remote Similarity	0.6961	NPC284775
Remote Similarity	0.6935	NPC478182
Remote Similarity	0.693	NPC81535
Remote Similarity	0.6915	NPC70949
Remote Similarity	0.6912	NPC143977
Remote Similarity	0.6909	NPC116555
Remote Similarity	0.6895	NPC472064
Remote Similarity	0.6889	NPC267811
Remote Similarity	0.6884	NPC478185
Remote Similarity	0.6884	NPC34837
Remote Similarity	0.6875	NPC46895
Remote Similarity	0.6869	NPC293487
Remote Similarity	0.6869	NPC477591
Remote Similarity	0.6863	NPC469529
Remote Similarity	0.6852	NPC237414
Remote Similarity	0.685	NPC478184
Remote Similarity	0.6842	NPC308931
Remote Similarity	0.6842	NPC99939
Remote Similarity	0.6829	NPC151635
Remote Similarity	0.681	NPC17273
Remote Similarity	0.681	NPC141612
Remote Similarity	0.681	NPC135601
Remote Similarity	0.68	NPC242116
Remote Similarity	0.6783	NPC229893
Remote Similarity	0.6782	NPC478183
Remote Similarity	0.6762	NPC133003
Remote Similarity	0.6742	NPC472065
Remote Similarity	0.6713	NPC102592
Remote Similarity	0.6713	NPC79356
Remote Similarity	0.6713	NPC472116
Remote Similarity	0.6701	NPC70406
Remote Similarity	0.67	NPC114637
Remote Similarity	0.67	NPC80681
Remote Similarity	0.6683	NPC271797
Remote Similarity	0.6683	NPC21174
Remote Similarity	0.6683	NPC317105
Remote Similarity	0.6682	NPC328318
Remote Similarity	0.6682	NPC106824
Remote Similarity	0.6682	NPC472062
Remote Similarity	0.6682	NPC328596
Remote Similarity	0.6682	NPC472063
Remote Similarity	0.6682	NPC472069
Remote Similarity	0.6667	NPC27041
Remote Similarity	0.6667	NPC238457
Remote Similarity	0.665	NPC42372
Remote Similarity	0.665	NPC313889
Remote Similarity	0.665	NPC477887
Remote Similarity	0.6635	NPC21429
Remote Similarity	0.6634	NPC32534
Remote Similarity	0.6634	NPC194881
Remote Similarity	0.6622	NPC327592
Remote Similarity	0.6621	NPC284338
Remote Similarity	0.6621	NPC477004
Remote Similarity	0.6619	NPC470677
Remote Similarity	0.6616	NPC217021
Remote Similarity	0.6616	NPC470679
Remote Similarity	0.6606	NPC134657
Remote Similarity	0.6592	NPC317373
Remote Similarity	0.6587	NPC280852
Remote Similarity	0.6583	NPC325903
Remote Similarity	0.6583	NPC251391
Remote Similarity	0.6573	NPC62749
Remote Similarity	0.6566	NPC40070
Remote Similarity	0.6564	NPC473218
Remote Similarity	0.6564	NPC470702
Remote Similarity	0.6553	NPC91895
Remote Similarity	0.655	NPC229055
Remote Similarity	0.6548	NPC470111
Remote Similarity	0.6547	NPC88115
Remote Similarity	0.6547	NPC472259
Remote Similarity	0.6538	NPC297034
Remote Similarity	0.6538	NPC293216
Remote Similarity	0.6535	NPC470703
Remote Similarity	0.6532	NPC106757
Remote Similarity	0.6532	NPC57398
Remote Similarity	0.653	NPC227582
Remote Similarity	0.6524	NPC12649
Remote Similarity	0.6513	NPC935
Remote Similarity	0.6513	NPC267078
Remote Similarity	0.6507	NPC237740
Remote Similarity	0.6504	NPC472070
Remote Similarity	0.6495	NPC118084
Remote Similarity	0.6493	NPC24864
Remote Similarity	0.6485	NPC474357
Remote Similarity	0.6482	NPC473878
Remote Similarity	0.6479	NPC258480
Remote Similarity	0.6471	NPC74413
Remote Similarity	0.6463	NPC221100
Remote Similarity	0.6463	NPC234078
Remote Similarity	0.6453	NPC474492
Remote Similarity	0.645	NPC470233
Remote Similarity	0.6447	NPC86288
Remote Similarity	0.6447	NPC72956
Remote Similarity	0.6447	NPC467188
Remote Similarity	0.6444	NPC207686
Remote Similarity	0.6443	NPC32002
Remote Similarity	0.6443	NPC315348
Remote Similarity	0.6441	NPC252338
Remote Similarity	0.6436	NPC476464
Remote Similarity	0.6432	NPC123906
Remote Similarity	0.6432	NPC117027
Remote Similarity	0.6432	NPC470205
Remote Similarity	0.6423	NPC178858
Remote Similarity	0.6422	NPC473310
Remote Similarity	0.6422	NPC470680
Remote Similarity	0.6422	NPC100104
Remote Similarity	0.6422	NPC47190
Remote Similarity	0.6419	NPC6865
Remote Similarity	0.6419	NPC318299
Remote Similarity	0.6419	NPC153980
Remote Similarity	0.6414	NPC63545
Remote Similarity	0.6408	NPC115232
Remote Similarity	0.6407	NPC322064
Remote Similarity	0.6402	NPC470323
Remote Similarity	0.6396	NPC220797
Remote Similarity	0.6396	NPC475914
Remote Similarity	0.6396	NPC268744
Remote Similarity	0.6396	NPC474318
Remote Similarity	0.6396	NPC201266
Remote Similarity	0.6396	NPC153123
Remote Similarity	0.6391	NPC317752
Remote Similarity	0.6388	NPC266249
Remote Similarity	0.6384	NPC260900
Remote Similarity	0.6382	NPC179787
Remote Similarity	0.6382	NPC201380
Remote Similarity	0.6382	NPC105811
Remote Similarity	0.6382	NPC469811
Remote Similarity	0.6379	NPC101350
Remote Similarity	0.6368	NPC166209
Remote Similarity	0.6368	NPC13456
Remote Similarity	0.6368	NPC77241
Remote Similarity	0.6368	NPC269203
Remote Similarity	0.6364	NPC202812
Remote Similarity	0.635	NPC321911
Remote Similarity	0.6349	NPC53534
Remote Similarity	0.6348	NPC471194
Remote Similarity	0.6348	NPC471193
Remote Similarity	0.6345	NPC476491
Remote Similarity	0.6343	NPC66210
Remote Similarity	0.6338	NPC15840
Remote Similarity	0.6338	NPC477042
Remote Similarity	0.6338	NPC88110
Remote Similarity	0.6337	NPC138842
Remote Similarity	0.6337	NPC235685
Remote Similarity	0.6336	NPC471192
Remote Similarity	0.6332	NPC478186
Remote Similarity	0.6332	NPC123839
Remote Similarity	0.633	NPC231536
Remote Similarity	0.633	NPC154339
Remote Similarity	0.6324	NPC76982
Remote Similarity	0.6316	NPC471943
Remote Similarity	0.6316	NPC116961
Remote Similarity	0.6311	NPC470203
Remote Similarity	0.6311	NPC225018
Remote Similarity	0.6309	NPC469727
Remote Similarity	0.6307	NPC279189
Remote Similarity	0.6307	NPC200553
Remote Similarity	0.6298	NPC323969
Remote Similarity	0.6296	NPC282103
Remote Similarity	0.6287	NPC472260
Remote Similarity	0.6284	NPC473666
Remote Similarity	0.6279	NPC243058
Remote Similarity	0.6278	NPC265576
Remote Similarity	0.6277	NPC118940
Remote Similarity	0.6269	NPC102664
Remote Similarity	0.6266	NPC119006
Remote Similarity	0.6266	NPC267853
Remote Similarity	0.6266	NPC477112
Remote Similarity	0.6262	NPC122141
Remote Similarity	0.6262	NPC470204
Remote Similarity	0.6261	NPC309845
Remote Similarity	0.6256	NPC472112
Remote Similarity	0.6256	NPC251722
Remote Similarity	0.6256	NPC161861

Drug Structure

NPD6954 OpenBabel08211711352D 41 45 0 0 0 0 0 0 0 0999 V2000 5.9128 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 2.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 2.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6977 3.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 3.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7579 -2.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 -2.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1646 -1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3566 -3.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1591 -1.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -2.6636 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4611 -4.3351 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2702 -3.7473 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -3.4451 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9682 -0.7167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0546 -0.3099 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7469 -2.1135 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 3.6776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 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 2.4487 -1.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 20 2 0 0 0 0 5 21 1 0 0 0 0 6 22 2 0 0 0 0 7 10 1 0 0 0 0 7 17 2 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 9 37 2 0 0 0 0 10 36 2 0 0 0 0 11 36 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 17 25 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 2 0 0 0 0 24 38 1 0 0 0 0 25 40 1 0 0 0 0 26 41 2 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 38 39 2 0 0 0 0 39 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010148
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	587.09
ALogP	2.7015
MLogP	3.11
XLogP	8.447
HDA	6
HBD	0
Rotatable Bonds	15
TPSA	73.56
RO5 Violation	1