NPASS drugs

Drug Information

Drug ID:	NPD3423
Drug Name:	WCK-771
Molecular Formula:	C19H21FN2O4
Canonical SMILES:	OC1CCN(CC1)c1c(F)cc2c3c1CC[C@@H](n3cc(c2=O)C(=O)O)C
Standard InCHI:	InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)/t10-/m0/s1
Standard InCHIKey:	JYJTVFIEFKZWCJ-JTQLQIEISA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3423

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	172
0.1-0.2	931
0.2-0.3	4023
0.3-0.4	12089
0.4-0.5	11276
0.5-0.6	2057
0.6-0.7	328
0.7-0.8	12
0.8-0.85	0
0.85-0.9	2
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
High Similarity	0.8675	NPC318183
High Similarity	0.8563	NPC292265
Intermediate Similarity	0.7895	NPC329567
Intermediate Similarity	0.7895	NPC330683
Intermediate Similarity	0.7778	NPC316141
Intermediate Similarity	0.7263	NPC472118
Intermediate Similarity	0.7243	NPC97584
Intermediate Similarity	0.7097	NPC470317
Intermediate Similarity	0.7079	NPC472117
Intermediate Similarity	0.7079	NPC293458
Intermediate Similarity	0.7062	NPC36495
Intermediate Similarity	0.7027	NPC99043
Intermediate Similarity	0.7027	NPC218594
Intermediate Similarity	0.7011	NPC476441
Remote Similarity	0.6963	NPC313293
Remote Similarity	0.6959	NPC314186
Remote Similarity	0.6931	NPC52262
Remote Similarity	0.691	NPC123241
Remote Similarity	0.691	NPC61013
Remote Similarity	0.6882	NPC186669
Remote Similarity	0.6868	NPC472115
Remote Similarity	0.6868	NPC472114
Remote Similarity	0.6852	NPC472244
Remote Similarity	0.6852	NPC470343
Remote Similarity	0.6848	NPC314098
Remote Similarity	0.6833	NPC248117
Remote Similarity	0.6833	NPC225319
Remote Similarity	0.6833	NPC474058
Remote Similarity	0.6831	NPC223595
Remote Similarity	0.6831	NPC224970
Remote Similarity	0.6831	NPC167724
Remote Similarity	0.6828	NPC203202
Remote Similarity	0.6828	NPC264482
Remote Similarity	0.6818	NPC154602
Remote Similarity	0.6813	NPC472106
Remote Similarity	0.6811	NPC476425
Remote Similarity	0.6796	NPC472101
Remote Similarity	0.6796	NPC472120
Remote Similarity	0.6789	NPC471742
Remote Similarity	0.6782	NPC478039
Remote Similarity	0.6778	NPC193410
Remote Similarity	0.6772	NPC476428
Remote Similarity	0.6771	NPC14994
Remote Similarity	0.6771	NPC473815
Remote Similarity	0.6766	NPC329833
Remote Similarity	0.6758	NPC204867
Remote Similarity	0.6755	NPC6974
Remote Similarity	0.6742	NPC478076
Remote Similarity	0.674	NPC27904
Remote Similarity	0.6735	NPC221687
Remote Similarity	0.6722	NPC113946
Remote Similarity	0.672	NPC251212
Remote Similarity	0.672	NPC214626
Remote Similarity	0.672	NPC139085
Remote Similarity	0.6704	NPC473297
Remote Similarity	0.6703	NPC282339
Remote Similarity	0.6703	NPC99632
Remote Similarity	0.6702	NPC127082
Remote Similarity	0.6701	NPC97100
Remote Similarity	0.6701	NPC473375
Remote Similarity	0.67	NPC478075
Remote Similarity	0.6687	NPC291962
Remote Similarity	0.6687	NPC177684
Remote Similarity	0.6685	NPC285381
Remote Similarity	0.6667	NPC138293
Remote Similarity	0.6667	NPC113056
Remote Similarity	0.6667	NPC144691
Remote Similarity	0.6649	NPC159963
Remote Similarity	0.6649	NPC316405
Remote Similarity	0.6647	NPC316746
Remote Similarity	0.6646	NPC112373
Remote Similarity	0.6646	NPC161956
Remote Similarity	0.6646	NPC258531
Remote Similarity	0.663	NPC153694
Remote Similarity	0.663	NPC470069
Remote Similarity	0.663	NPC52059
Remote Similarity	0.663	NPC211525
Remote Similarity	0.6629	NPC314223
Remote Similarity	0.6628	NPC472243
Remote Similarity	0.6617	NPC232600
Remote Similarity	0.6616	NPC303214
Remote Similarity	0.6612	NPC253667
Remote Similarity	0.6612	NPC35510
Remote Similarity	0.6605	NPC257490
Remote Similarity	0.6596	NPC469726
Remote Similarity	0.6596	NPC470548
Remote Similarity	0.6596	NPC329338
Remote Similarity	0.6595	NPC279527
Remote Similarity	0.6595	NPC214960
Remote Similarity	0.6587	NPC314431
Remote Similarity	0.6582	NPC203628
Remote Similarity	0.6561	NPC475607
Remote Similarity	0.6557	NPC309531
Remote Similarity	0.6557	NPC472102
Remote Similarity	0.6543	NPC210415
Remote Similarity	0.6543	NPC298851
Remote Similarity	0.6543	NPC276993
Remote Similarity	0.6543	NPC293255
Remote Similarity	0.6543	NPC21752
Remote Similarity	0.6543	NPC181138
Remote Similarity	0.6536	NPC243756
Remote Similarity	0.6535	NPC471512
Remote Similarity	0.6531	NPC5630
Remote Similarity	0.6531	NPC22689
Remote Similarity	0.6531	NPC105055
Remote Similarity	0.6529	NPC253476
Remote Similarity	0.6528	NPC285923
Remote Similarity	0.6527	NPC150863
Remote Similarity	0.6526	NPC474081
Remote Similarity	0.6526	NPC476326
Remote Similarity	0.6526	NPC260075
Remote Similarity	0.651	NPC475962
Remote Similarity	0.6508	NPC475594
Remote Similarity	0.6503	NPC310403
Remote Similarity	0.6503	NPC263709
Remote Similarity	0.6503	NPC243673
Remote Similarity	0.6503	NPC148468
Remote Similarity	0.6503	NPC97380
Remote Similarity	0.6503	NPC63210
Remote Similarity	0.6502	NPC328596
Remote Similarity	0.6502	NPC328318
Remote Similarity	0.6502	NPC1464
Remote Similarity	0.6494	NPC43477
Remote Similarity	0.6492	NPC474041
Remote Similarity	0.6488	NPC280807
Remote Similarity	0.6488	NPC472245
Remote Similarity	0.6486	NPC151171
Remote Similarity	0.6485	NPC285394
Remote Similarity	0.6484	NPC29285
Remote Similarity	0.6481	NPC226143
Remote Similarity	0.6468	NPC138615
Remote Similarity	0.6468	NPC132874
Remote Similarity	0.6468	NPC265642
Remote Similarity	0.6468	NPC218733
Remote Similarity	0.6463	NPC39818
Remote Similarity	0.6457	NPC472241
Remote Similarity	0.6455	NPC96901
Remote Similarity	0.6441	NPC472242
Remote Similarity	0.6439	NPC87714
Remote Similarity	0.6439	NPC314648
Remote Similarity	0.6429	NPC317752
Remote Similarity	0.6429	NPC472323
Remote Similarity	0.6418	NPC162440
Remote Similarity	0.6416	NPC281104
Remote Similarity	0.6414	NPC25401
Remote Similarity	0.6409	NPC122106
Remote Similarity	0.6406	NPC475761
Remote Similarity	0.6406	NPC475094
Remote Similarity	0.6391	NPC194562
Remote Similarity	0.6387	NPC471743
Remote Similarity	0.6383	NPC470971
Remote Similarity	0.6381	NPC318299
Remote Similarity	0.6373	NPC298320
Remote Similarity	0.6373	NPC475685
Remote Similarity	0.6368	NPC470787
Remote Similarity	0.6368	NPC472540
Remote Similarity	0.6368	NPC472539
Remote Similarity	0.6368	NPC170333
Remote Similarity	0.6368	NPC472116
Remote Similarity	0.6359	NPC115588
Remote Similarity	0.6344	NPC476231
Remote Similarity	0.6343	NPC242933
Remote Similarity	0.6341	NPC179605
Remote Similarity	0.6341	NPC279385
Remote Similarity	0.6339	NPC161827
Remote Similarity	0.6337	NPC472541
Remote Similarity	0.6337	NPC472542
Remote Similarity	0.633	NPC278887
Remote Similarity	0.633	NPC182131
Remote Similarity	0.6329	NPC313796
Remote Similarity	0.6329	NPC317373
Remote Similarity	0.6329	NPC315638
Remote Similarity	0.6329	NPC313345
Remote Similarity	0.6329	NPC195787
Remote Similarity	0.6329	NPC314855
Remote Similarity	0.6329	NPC246140
Remote Similarity	0.6318	NPC202812
Remote Similarity	0.6313	NPC477998
Remote Similarity	0.631	NPC313757
Remote Similarity	0.6307	NPC471164
Remote Similarity	0.6304	NPC469536
Remote Similarity	0.6303	NPC103292
Remote Similarity	0.6298	NPC314297
Remote Similarity	0.6298	NPC315545
Remote Similarity	0.629	NPC315368
Remote Similarity	0.6289	NPC286994
Remote Similarity	0.6289	NPC15840
Remote Similarity	0.6286	NPC83214
Remote Similarity	0.628	NPC327592
Remote Similarity	0.6277	NPC471124
Remote Similarity	0.6277	NPC471130
Remote Similarity	0.6272	NPC58827
Remote Similarity	0.6272	NPC307437
Remote Similarity	0.6272	NPC72473
Remote Similarity	0.6262	NPC15987
Remote Similarity	0.6257	NPC472121
Remote Similarity	0.6257	NPC176983
Remote Similarity	0.625	NPC22476
Remote Similarity	0.6244	NPC249150
Remote Similarity	0.6244	NPC313985

Drug Structure

NPD3423 OpenBabel08211703112D 28 31 0 0 1 0 0 0 0 0999 V2000 0.8297 1.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 1.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6884 0.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3765 1.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8267 0.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8913 0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3415 -0.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6949 -1.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8442 -0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 0.9736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3442 1.6655 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6934 -0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8466 -1.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 -1.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 -1.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 -0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 -1.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3752 -1.9456 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 -0.0091 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 -4.8294 2.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -2.9242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6821 -2.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5116 -1.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3468 3.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3495 -1.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 21 1 0 0 0 0 7 21 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 14 2 0 0 0 0 9 22 1 0 0 0 0 10 1 1 6 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 18 24 2 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 23 27 1 0 0 0 0 26 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011509
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	360.15
ALogP	-1.5345
MLogP	2.78
XLogP	2.53
HDA	6
HBD	2
Rotatable Bonds	6
TPSA	81.08
RO5 Violation	0