NPASS drugs

Drug Information

Drug ID:	NPD4946
Drug Name:	Zoliflodacin
Molecular Formula:	C22H22FN5O7
Canonical SMILES:	C[C@H]1O[C@@H](C)[C@H]2N(C1)c1c(CC32C(=NC(=O)N=C3O)O)cc2c(c1F)onc2N1[C@@H](C)COC1=O
Standard InCHI:	InChI=1S/C22H22FN5O7/c1-8-7-33-21(32)28(8)17-12-4-11-5-22(18(29)24-20(31)25-19(22)30)16-10(3)34-9(2)6-27(16)14(11)13(23)15(12)35-26-17/h4,8-10,16H,5-7H2,1-3H3,(H2,24,25,29,30,31)/t8-,9+,10-,16+/m0/s1
Standard InCHIKey:	ZSWMIFNWDQEXDT-ZESJGQACSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4946

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	315
0.1-0.2	1613
0.2-0.3	7173
0.3-0.4	8025
0.4-0.5	10904
0.5-0.6	2466
0.6-0.7	394
0.7-0.8	0
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
Remote Similarity	0.6965	NPC244543
Remote Similarity	0.6917	NPC244425
Remote Similarity	0.6917	NPC15384
Remote Similarity	0.6863	NPC469734
Remote Similarity	0.6824	NPC232600
Remote Similarity	0.6759	NPC151171
Remote Similarity	0.6753	NPC303214
Remote Similarity	0.6721	NPC115588
Remote Similarity	0.6721	NPC471615
Remote Similarity	0.6707	NPC194740
Remote Similarity	0.6695	NPC295548
Remote Similarity	0.6692	NPC133609
Remote Similarity	0.6681	NPC471155
Remote Similarity	0.6667	NPC476651
Remote Similarity	0.6655	NPC260909
Remote Similarity	0.6653	NPC270241
Remote Similarity	0.664	NPC220851
Remote Similarity	0.664	NPC471762
Remote Similarity	0.6639	NPC471197
Remote Similarity	0.6639	NPC225400
Remote Similarity	0.6612	NPC248601
Remote Similarity	0.6612	NPC471198
Remote Similarity	0.6611	NPC472538
Remote Similarity	0.6611	NPC470786
Remote Similarity	0.6609	NPC470787
Remote Similarity	0.6609	NPC472539
Remote Similarity	0.6609	NPC472540
Remote Similarity	0.6603	NPC189079
Remote Similarity	0.6581	NPC472541
Remote Similarity	0.6581	NPC472542
Remote Similarity	0.658	NPC203628
Remote Similarity	0.6569	NPC195788
Remote Similarity	0.6569	NPC237901
Remote Similarity	0.6531	NPC330009
Remote Similarity	0.6531	NPC470002
Remote Similarity	0.6531	NPC470001
Remote Similarity	0.6523	NPC184680
Remote Similarity	0.6522	NPC473815
Remote Similarity	0.6516	NPC473006
Remote Similarity	0.6515	NPC329567
Remote Similarity	0.6515	NPC330683
Remote Similarity	0.6508	NPC66777
Remote Similarity	0.6502	NPC67401
Remote Similarity	0.6498	NPC131486
Remote Similarity	0.6498	NPC470785
Remote Similarity	0.6486	NPC469722
Remote Similarity	0.6483	NPC100863
Remote Similarity	0.6478	NPC150308
Remote Similarity	0.6478	NPC303658
Remote Similarity	0.6475	NPC127996
Remote Similarity	0.6475	NPC264176
Remote Similarity	0.6475	NPC475666
Remote Similarity	0.6471	NPC473105
Remote Similarity	0.6458	NPC87714
Remote Similarity	0.6453	NPC314882
Remote Similarity	0.6452	NPC219397
Remote Similarity	0.6446	NPC285192
Remote Similarity	0.6437	NPC81939
Remote Similarity	0.6436	NPC471303
Remote Similarity	0.6434	NPC278540
Remote Similarity	0.6434	NPC470784
Remote Similarity	0.6434	NPC474183
Remote Similarity	0.6429	NPC2497
Remote Similarity	0.6429	NPC67904
Remote Similarity	0.642	NPC473187
Remote Similarity	0.6411	NPC77777
Remote Similarity	0.6409	NPC471583
Remote Similarity	0.6409	NPC471782
Remote Similarity	0.6397	NPC315467
Remote Similarity	0.6393	NPC303951
Remote Similarity	0.6389	NPC21638
Remote Similarity	0.6374	NPC478010
Remote Similarity	0.6374	NPC311451
Remote Similarity	0.6374	NPC478009
Remote Similarity	0.6371	NPC305984
Remote Similarity	0.6371	NPC471199
Remote Similarity	0.6368	NPC22476
Remote Similarity	0.6367	NPC23294
Remote Similarity	0.6367	NPC185172
Remote Similarity	0.6367	NPC303374
Remote Similarity	0.636	NPC128115
Remote Similarity	0.6349	NPC317572
Remote Similarity	0.6342	NPC329631
Remote Similarity	0.634	NPC473004
Remote Similarity	0.6331	NPC152768
Remote Similarity	0.6331	NPC148183
Remote Similarity	0.6331	NPC3207
Remote Similarity	0.6325	NPC473569
Remote Similarity	0.6324	NPC122886
Remote Similarity	0.632	NPC222046
Remote Similarity	0.632	NPC37957
Remote Similarity	0.6318	NPC106118
Remote Similarity	0.6316	NPC473188
Remote Similarity	0.6311	NPC39679
Remote Similarity	0.6308	NPC279589
Remote Similarity	0.6296	NPC478006
Remote Similarity	0.6295	NPC318525
Remote Similarity	0.6295	NPC174760
Remote Similarity	0.6295	NPC10653
Remote Similarity	0.6293	NPC477549
Remote Similarity	0.6286	NPC45048
Remote Similarity	0.628	NPC473041
Remote Similarity	0.6279	NPC220852
Remote Similarity	0.6276	NPC265642
Remote Similarity	0.6276	NPC218733
Remote Similarity	0.6276	NPC132874
Remote Similarity	0.6276	NPC138615
Remote Similarity	0.6275	NPC186351
Remote Similarity	0.6275	NPC157931
Remote Similarity	0.6272	NPC475607
Remote Similarity	0.6271	NPC204970
Remote Similarity	0.627	NPC198160
Remote Similarity	0.6269	NPC285343
Remote Similarity	0.6269	NPC329982
Remote Similarity	0.6261	NPC170333
Remote Similarity	0.6261	NPC39822
Remote Similarity	0.626	NPC245756
Remote Similarity	0.6259	NPC478012
Remote Similarity	0.6259	NPC478011
Remote Similarity	0.6255	NPC14339
Remote Similarity	0.6255	NPC288110
Remote Similarity	0.625	NPC30749
Remote Similarity	0.6245	NPC127082
Remote Similarity	0.6245	NPC86834
Remote Similarity	0.6245	NPC474081
Remote Similarity	0.6245	NPC210828
Remote Similarity	0.624	NPC126556
Remote Similarity	0.624	NPC169402
Remote Similarity	0.624	NPC1464
Remote Similarity	0.6237	NPC314176
Remote Similarity	0.6235	NPC87413
Remote Similarity	0.623	NPC477161
Remote Similarity	0.623	NPC150239
Remote Similarity	0.623	NPC246140
Remote Similarity	0.623	NPC195787
Remote Similarity	0.623	NPC277350
Remote Similarity	0.6229	NPC28510
Remote Similarity	0.6228	NPC470548
Remote Similarity	0.6228	NPC475594
Remote Similarity	0.6225	NPC189661
Remote Similarity	0.6222	NPC478083
Remote Similarity	0.622	NPC469589
Remote Similarity	0.622	NPC477160
Remote Similarity	0.6217	NPC475761
Remote Similarity	0.6217	NPC474041
Remote Similarity	0.6216	NPC284888
Remote Similarity	0.6214	NPC41216
Remote Similarity	0.6214	NPC134848
Remote Similarity	0.6211	NPC471513
Remote Similarity	0.6211	NPC355
Remote Similarity	0.621	NPC116178
Remote Similarity	0.621	NPC159815
Remote Similarity	0.6208	NPC306376
Remote Similarity	0.6207	NPC470022
Remote Similarity	0.6206	NPC198503
Remote Similarity	0.62	NPC469928
Remote Similarity	0.6198	NPC469732
Remote Similarity	0.6196	NPC19175
Remote Similarity	0.6192	NPC472116
Remote Similarity	0.619	NPC153923
Remote Similarity	0.619	NPC269270
Remote Similarity	0.619	NPC475685
Remote Similarity	0.6189	NPC329932
Remote Similarity	0.6187	NPC311906
Remote Similarity	0.6186	NPC5630
Remote Similarity	0.6185	NPC217903
Remote Similarity	0.6185	NPC321166
Remote Similarity	0.6179	NPC205926
Remote Similarity	0.6175	NPC195636
Remote Similarity	0.6174	NPC469451
Remote Similarity	0.6174	NPC469452
Remote Similarity	0.6172	NPC319232
Remote Similarity	0.6172	NPC24370
Remote Similarity	0.6169	NPC291173
Remote Similarity	0.6169	NPC470017
Remote Similarity	0.6166	NPC14686
Remote Similarity	0.6163	NPC95240
Remote Similarity	0.6163	NPC472286
Remote Similarity	0.6163	NPC322135
Remote Similarity	0.6163	NPC472287
Remote Similarity	0.616	NPC469450
Remote Similarity	0.616	NPC116238
Remote Similarity	0.616	NPC475816
Remote Similarity	0.6154	NPC185197
Remote Similarity	0.6151	NPC243626
Remote Similarity	0.6151	NPC230313
Remote Similarity	0.6151	NPC247803
Remote Similarity	0.6148	NPC257851
Remote Similarity	0.6148	NPC131273
Remote Similarity	0.6148	NPC304307
Remote Similarity	0.6148	NPC124920
Remote Similarity	0.6148	NPC473441
Remote Similarity	0.6148	NPC34580
Remote Similarity	0.6148	NPC473458
Remote Similarity	0.6148	NPC118559
Remote Similarity	0.6148	NPC13249
Remote Similarity	0.6145	NPC477589
Remote Similarity	0.6145	NPC131977
Remote Similarity	0.6145	NPC472098
Remote Similarity	0.6145	NPC119722

Drug Structure

NPD4946 OpenBabel08211706322D 37 42 0 0 1 0 0 0 0 0999 V2000 -1.2788 -3.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -4.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -3.3781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4152 1.6910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2812 0.1910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 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 -1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 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 -4.4152 -0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -2.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -1.3090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8171 1.1910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -2.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 0.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -2.5691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0132 -2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 -2.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -3.8781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 0.6910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -2.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 1 1 6 0 0 0 8 28 1 0 0 0 0 9 2 1 6 0 0 0 9 34 1 0 0 0 0 10 3 1 6 0 0 0 10 16 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 27 1 0 0 0 0 15 35 1 0 0 0 0 16 22 1 1 0 0 0 16 27 1 0 0 0 0 17 26 2 0 0 0 0 17 28 1 0 0 0 0 18 22 1 0 0 0 0 18 24 2 0 0 0 0 18 29 1 0 0 0 0 19 22 1 0 0 0 0 19 25 2 0 0 0 0 19 30 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 31 2 0 0 0 0 21 28 1 0 0 0 0 21 32 2 0 0 0 0 21 33 1 0 0 0 0 26 35 1 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	487.15
ALogP	-0.8981
MLogP	2.45
XLogP	1.48
HDA	10
HBD	2
Rotatable Bonds	7
TPSA	150.29
RO5 Violation	0