NPASS drugs

Drug Information

Drug ID:	NPD6967
Drug Name:	LX-1031
Molecular Formula:	C28H25F3N4O4
Canonical SMILES:	COc1cccc(c1)c1ccc(cc1)[C@H](C(F)(F)F)Oc1nc(=N)[nH]c(c1)c1ccc(cc1)C[C@@H](C(=O)O)N
Standard InCHI:	InChI=1S/C28H25F3N4O4/c1-38-21-4-2-3-20(14-21)17-9-11-19(12-10-17)25(28(29,30)31)39-24-15-23(34-27(33)35-24)18-7-5-16(6-8-18)13-22(32)26(36)37/h2-12,14-15,22,25H,13,32H2,1H3,(H,36,37)(H2,33,34,35)/t22-,25+/m0/s1
Standard InCHIKey:	XNMUICFMGGQSMZ-WIOPSUGQSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6967

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	165
0.1-0.2	887
0.2-0.3	3204
0.3-0.4	9177
0.4-0.5	4099
0.5-0.6	12572
0.6-0.7	784
0.7-0.8	2
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	0.7167	NPC56635
Intermediate Similarity	0.7101	NPC470392
Remote Similarity	0.6959	NPC235194
Remote Similarity	0.691	NPC9373
Remote Similarity	0.6901	NPC478007
Remote Similarity	0.6897	NPC471316
Remote Similarity	0.6897	NPC48202
Remote Similarity	0.6872	NPC132771
Remote Similarity	0.6859	NPC196243
Remote Similarity	0.6856	NPC469831
Remote Similarity	0.6845	NPC304074
Remote Similarity	0.6845	NPC290755
Remote Similarity	0.6845	NPC471771
Remote Similarity	0.6837	NPC478008
Remote Similarity	0.6824	NPC471321
Remote Similarity	0.6824	NPC471306
Remote Similarity	0.6824	NPC325651
Remote Similarity	0.6821	NPC469829
Remote Similarity	0.6813	NPC13397
Remote Similarity	0.6811	NPC29647
Remote Similarity	0.6802	NPC94862
Remote Similarity	0.6802	NPC244866
Remote Similarity	0.6793	NPC212699
Remote Similarity	0.6793	NPC207675
Remote Similarity	0.6791	NPC223207
Remote Similarity	0.6779	NPC478005
Remote Similarity	0.6774	NPC79328
Remote Similarity	0.6766	NPC471314
Remote Similarity	0.6766	NPC471315
Remote Similarity	0.676	NPC247298
Remote Similarity	0.6744	NPC326966
Remote Similarity	0.6738	NPC22014
Remote Similarity	0.6737	NPC195392
Remote Similarity	0.6734	NPC474059
Remote Similarity	0.6723	NPC168861
Remote Similarity	0.6717	NPC469830
Remote Similarity	0.6716	NPC476565
Remote Similarity	0.6686	NPC4974
Remote Similarity	0.6686	NPC237227
Remote Similarity	0.6685	NPC245974
Remote Similarity	0.6684	NPC209377
Remote Similarity	0.6667	NPC259350
Remote Similarity	0.6667	NPC319320
Remote Similarity	0.6667	NPC311753
Remote Similarity	0.6667	NPC287757
Remote Similarity	0.6667	NPC182119
Remote Similarity	0.6667	NPC223236
Remote Similarity	0.665	NPC61332
Remote Similarity	0.665	NPC283207
Remote Similarity	0.665	NPC240130
Remote Similarity	0.6649	NPC223077
Remote Similarity	0.6649	NPC193853
Remote Similarity	0.6649	NPC274198
Remote Similarity	0.6649	NPC198254
Remote Similarity	0.6649	NPC276506
Remote Similarity	0.6649	NPC56887
Remote Similarity	0.6647	NPC45191
Remote Similarity	0.6632	NPC164608
Remote Similarity	0.6631	NPC469243
Remote Similarity	0.6631	NPC475544
Remote Similarity	0.663	NPC478189
Remote Similarity	0.6629	NPC189724
Remote Similarity	0.6629	NPC83289
Remote Similarity	0.6629	NPC212850
Remote Similarity	0.6616	NPC315542
Remote Similarity	0.6614	NPC158900
Remote Similarity	0.6612	NPC470019
Remote Similarity	0.661	NPC214988
Remote Similarity	0.66	NPC124626
Remote Similarity	0.6597	NPC280022
Remote Similarity	0.6596	NPC206736
Remote Similarity	0.6596	NPC195766
Remote Similarity	0.6592	NPC204546
Remote Similarity	0.6592	NPC66518
Remote Similarity	0.6587	NPC473460
Remote Similarity	0.6585	NPC477550
Remote Similarity	0.6585	NPC477552
Remote Similarity	0.6573	NPC328137
Remote Similarity	0.6573	NPC318028
Remote Similarity	0.6573	NPC282087
Remote Similarity	0.6573	NPC318984
Remote Similarity	0.6573	NPC259800
Remote Similarity	0.6573	NPC317741
Remote Similarity	0.6573	NPC241086
Remote Similarity	0.6571	NPC267237
Remote Similarity	0.657	NPC296712
Remote Similarity	0.6561	NPC7393
Remote Similarity	0.6555	NPC473422
Remote Similarity	0.6552	NPC302715
Remote Similarity	0.6546	NPC158277
Remote Similarity	0.6545	NPC473502
Remote Similarity	0.6545	NPC233650
Remote Similarity	0.6545	NPC127362
Remote Similarity	0.6541	NPC276665
Remote Similarity	0.6541	NPC265473
Remote Similarity	0.6536	NPC91953
Remote Similarity	0.6533	NPC299806
Remote Similarity	0.6533	NPC138083
Remote Similarity	0.6531	NPC119652
Remote Similarity	0.6531	NPC97526
Remote Similarity	0.6522	NPC477551
Remote Similarity	0.6512	NPC210950
Remote Similarity	0.6512	NPC199738
Remote Similarity	0.651	NPC66490
Remote Similarity	0.651	NPC169743
Remote Similarity	0.651	NPC134858
Remote Similarity	0.6509	NPC27581
Remote Similarity	0.6505	NPC52475
Remote Similarity	0.6497	NPC32064
Remote Similarity	0.6497	NPC6913
Remote Similarity	0.6488	NPC471308
Remote Similarity	0.6488	NPC160120
Remote Similarity	0.6488	NPC17388
Remote Similarity	0.6488	NPC289330
Remote Similarity	0.6488	NPC53596
Remote Similarity	0.6486	NPC60538
Remote Similarity	0.6486	NPC207824
Remote Similarity	0.6485	NPC64140
Remote Similarity	0.6485	NPC174122
Remote Similarity	0.6482	NPC294951
Remote Similarity	0.648	NPC197921
Remote Similarity	0.648	NPC326860
Remote Similarity	0.648	NPC197239
Remote Similarity	0.6471	NPC314083
Remote Similarity	0.6471	NPC18614
Remote Similarity	0.6471	NPC26601
Remote Similarity	0.6467	NPC324081
Remote Similarity	0.6465	NPC473404
Remote Similarity	0.6458	NPC314861
Remote Similarity	0.6455	NPC114806
Remote Similarity	0.645	NPC313886
Remote Similarity	0.6448	NPC17760
Remote Similarity	0.6447	NPC269750
Remote Similarity	0.6447	NPC194671
Remote Similarity	0.6443	NPC210140
Remote Similarity	0.6443	NPC150879
Remote Similarity	0.6442	NPC242728
Remote Similarity	0.6436	NPC234069
Remote Similarity	0.6433	NPC328267
Remote Similarity	0.6429	NPC108434
Remote Similarity	0.6429	NPC475215
Remote Similarity	0.6429	NPC8467
Remote Similarity	0.6425	NPC231163
Remote Similarity	0.6425	NPC318591
Remote Similarity	0.642	NPC471953
Remote Similarity	0.6418	NPC276120
Remote Similarity	0.6417	NPC277669
Remote Similarity	0.6417	NPC473580
Remote Similarity	0.6417	NPC76213
Remote Similarity	0.6414	NPC153554
Remote Similarity	0.6411	NPC214368
Remote Similarity	0.6411	NPC472330
Remote Similarity	0.6411	NPC472329
Remote Similarity	0.641	NPC475532
Remote Similarity	0.641	NPC248670
Remote Similarity	0.6408	NPC149962
Remote Similarity	0.6406	NPC313375
Remote Similarity	0.6406	NPC314725
Remote Similarity	0.6406	NPC254700
Remote Similarity	0.6404	NPC6570
Remote Similarity	0.6402	NPC24617
Remote Similarity	0.6396	NPC125597
Remote Similarity	0.6395	NPC62101
Remote Similarity	0.6395	NPC95733
Remote Similarity	0.6392	NPC35627
Remote Similarity	0.6392	NPC196091
Remote Similarity	0.6392	NPC81247
Remote Similarity	0.6392	NPC476573
Remote Similarity	0.6387	NPC221864
Remote Similarity	0.6383	NPC58661
Remote Similarity	0.6381	NPC311357
Remote Similarity	0.6378	NPC253883
Remote Similarity	0.6378	NPC17698
Remote Similarity	0.6378	NPC90844
Remote Similarity	0.6378	NPC144863
Remote Similarity	0.6378	NPC95075
Remote Similarity	0.6378	NPC165285
Remote Similarity	0.6378	NPC279871
Remote Similarity	0.6377	NPC144314
Remote Similarity	0.6377	NPC281629
Remote Similarity	0.6373	NPC473378
Remote Similarity	0.6373	NPC475411
Remote Similarity	0.6373	NPC28510
Remote Similarity	0.6373	NPC473407
Remote Similarity	0.6373	NPC475393
Remote Similarity	0.6368	NPC126519
Remote Similarity	0.6368	NPC203784
Remote Similarity	0.6368	NPC170503
Remote Similarity	0.6364	NPC473450
Remote Similarity	0.6364	NPC170101
Remote Similarity	0.636	NPC478006
Remote Similarity	0.6359	NPC469816
Remote Similarity	0.6359	NPC469815
Remote Similarity	0.6359	NPC313414
Remote Similarity	0.6358	NPC477937
Remote Similarity	0.6354	NPC205255
Remote Similarity	0.6354	NPC230956
Remote Similarity	0.6354	NPC472923
Remote Similarity	0.6354	NPC271388
Remote Similarity	0.6354	NPC119649

Drug Structure

NPD6967 OpenBabel08211711352D 44 47 0 0 1 0 0 0 0 0999 V2000 8.6603 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 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 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 4.3301 -1.5000 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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 2.5981 0.5000 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 5.1962 -3.0000 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 1.7321 0.0000 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 4.3301 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 1.5000 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 6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 C 0 0 1 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 1.7321 2.0000 0.0000 C 0 0 2 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 0.0000 -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 1.2321 3.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 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 3.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 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 6.0622 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 20 1 0 0 0 0 4 21 2 0 0 0 0 5 7 1 0 0 0 0 5 16 2 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 19 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 21 38 1 0 0 0 0 22 13 1 6 0 0 0 22 26 1 0 0 0 0 22 32 1 0 0 0 0 23 34 1 0 0 0 0 24 35 2 0 0 0 0 24 39 1 0 0 0 0 25 28 1 0 0 0 0 25 39 1 1 0 0 0 26 36 2 0 0 0 0 26 37 1 0 0 0 0 27 33 2 0 0 0 0 27 34 1 0 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 32 40 1 0 0 0 0 32 41 1 0 0 0 0 33 42 1 0 0 0 0 34 43 1 0 0 0 0 37 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014006
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	538.18
ALogP	-0.7115
MLogP	3.33
XLogP	5.937
HDA	7
HBD	4
Rotatable Bonds	16
TPSA	130.02
RO5 Violation	1