NPASS drugs

Drug Information

Drug ID:	NPD7186
Drug Name:	Cadazolid
Molecular Formula:	C29H29F2N3O8
Canonical SMILES:	OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)OCC1(O)CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
Standard InCHI:	InChI=1S/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)/t18-/m1/s1
Standard InCHIKey:	XWFCFMXQTBGXQW-GOSISDBHSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7186

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	282
0.1-0.2	1526
0.2-0.3	6123
0.3-0.4	6928
0.4-0.5	8549
0.5-0.6	6818
0.6-0.7	631
0.7-0.8	31
0.8-0.85	2
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	0.8113	NPC330683
Intermediate Similarity	0.8113	NPC329567
Intermediate Similarity	0.7511	NPC288110
Intermediate Similarity	0.7489	NPC478075
Intermediate Similarity	0.7445	NPC99724
Intermediate Similarity	0.7412	NPC148124
Intermediate Similarity	0.7399	NPC127996
Intermediate Similarity	0.7391	NPC26928
Intermediate Similarity	0.7359	NPC248903
Intermediate Similarity	0.7359	NPC473458
Intermediate Similarity	0.7357	NPC222046
Intermediate Similarity	0.7353	NPC318183
Intermediate Similarity	0.7289	NPC217903
Intermediate Similarity	0.7244	NPC116178
Intermediate Similarity	0.7222	NPC477397
Intermediate Similarity	0.7212	NPC321166
Intermediate Similarity	0.721	NPC471513
Intermediate Similarity	0.7198	NPC122886
Intermediate Similarity	0.7196	NPC45389
Intermediate Similarity	0.7195	NPC41216
Intermediate Similarity	0.7143	NPC291173
Intermediate Similarity	0.7137	NPC469722
Intermediate Similarity	0.7123	NPC112937
Intermediate Similarity	0.7118	NPC126556
Intermediate Similarity	0.7101	NPC292265
Intermediate Similarity	0.7087	NPC77777
Intermediate Similarity	0.7085	NPC268077
Intermediate Similarity	0.7059	NPC138830
Intermediate Similarity	0.7056	NPC262725
Intermediate Similarity	0.7051	NPC19175
Intermediate Similarity	0.7022	NPC198160
Intermediate Similarity	0.7018	NPC119722
Intermediate Similarity	0.7012	NPC151171
Remote Similarity	0.6996	NPC477395
Remote Similarity	0.6996	NPC329830
Remote Similarity	0.6978	NPC195787
Remote Similarity	0.6978	NPC246140
Remote Similarity	0.6964	NPC207971
Remote Similarity	0.696	NPC475133
Remote Similarity	0.6958	NPC476220
Remote Similarity	0.6958	NPC160113
Remote Similarity	0.6953	NPC476069
Remote Similarity	0.6933	NPC87714
Remote Similarity	0.693	NPC269449
Remote Similarity	0.693	NPC25961
Remote Similarity	0.6927	NPC93653
Remote Similarity	0.6926	NPC234772
Remote Similarity	0.692	NPC15987
Remote Similarity	0.6907	NPC115588
Remote Similarity	0.6907	NPC477394
Remote Similarity	0.6897	NPC195636
Remote Similarity	0.6881	NPC5630
Remote Similarity	0.688	NPC10653
Remote Similarity	0.688	NPC318525
Remote Similarity	0.687	NPC159815
Remote Similarity	0.687	NPC477393
Remote Similarity	0.6869	NPC288305
Remote Similarity	0.6866	NPC473815
Remote Similarity	0.6858	NPC475147
Remote Similarity	0.6851	NPC128476
Remote Similarity	0.6844	NPC304837
Remote Similarity	0.6844	NPC476258
Remote Similarity	0.684	NPC30749
Remote Similarity	0.683	NPC127178
Remote Similarity	0.683	NPC67904
Remote Similarity	0.6827	NPC299582
Remote Similarity	0.6824	NPC321226
Remote Similarity	0.6824	NPC328856
Remote Similarity	0.6824	NPC478047
Remote Similarity	0.6824	NPC180210
Remote Similarity	0.6824	NPC314914
Remote Similarity	0.6824	NPC478046
Remote Similarity	0.6822	NPC5167
Remote Similarity	0.6816	NPC100863
Remote Similarity	0.6816	NPC234933
Remote Similarity	0.6815	NPC477396
Remote Similarity	0.6812	NPC477160
Remote Similarity	0.6809	NPC128115
Remote Similarity	0.6807	NPC476436
Remote Similarity	0.6797	NPC10732
Remote Similarity	0.6795	NPC284236
Remote Similarity	0.6795	NPC316368
Remote Similarity	0.6789	NPC21425
Remote Similarity	0.6786	NPC5374
Remote Similarity	0.6781	NPC478048
Remote Similarity	0.678	NPC46259
Remote Similarity	0.6778	NPC13249
Remote Similarity	0.6773	NPC22476
Remote Similarity	0.6757	NPC198401
Remote Similarity	0.6754	NPC477161
Remote Similarity	0.6753	NPC295479
Remote Similarity	0.6753	NPC220241
Remote Similarity	0.6744	NPC85613
Remote Similarity	0.6742	NPC473004
Remote Similarity	0.6741	NPC71124
Remote Similarity	0.6737	NPC170101
Remote Similarity	0.6729	NPC127082
Remote Similarity	0.6726	NPC232600
Remote Similarity	0.6724	NPC305542
Remote Similarity	0.6723	NPC182853
Remote Similarity	0.6721	NPC154922
Remote Similarity	0.6714	NPC470548
Remote Similarity	0.6713	NPC116096
Remote Similarity	0.6711	NPC301292
Remote Similarity	0.6711	NPC313112
Remote Similarity	0.6709	NPC118189
Remote Similarity	0.6708	NPC470480
Remote Similarity	0.6707	NPC120239
Remote Similarity	0.6698	NPC475094
Remote Similarity	0.6698	NPC471648
Remote Similarity	0.6697	NPC1820
Remote Similarity	0.6697	NPC203628
Remote Similarity	0.6696	NPC1464
Remote Similarity	0.6695	NPC475609
Remote Similarity	0.6694	NPC314702
Remote Similarity	0.6667	NPC218733
Remote Similarity	0.6667	NPC265642
Remote Similarity	0.6667	NPC475685
Remote Similarity	0.6667	NPC206109
Remote Similarity	0.6667	NPC301501
Remote Similarity	0.6667	NPC114039
Remote Similarity	0.6667	NPC132874
Remote Similarity	0.6667	NPC476429
Remote Similarity	0.6667	NPC138615
Remote Similarity	0.6667	NPC189661
Remote Similarity	0.6653	NPC87560
Remote Similarity	0.6653	NPC113455
Remote Similarity	0.6653	NPC195120
Remote Similarity	0.6652	NPC474059
Remote Similarity	0.6652	NPC473375
Remote Similarity	0.6652	NPC470482
Remote Similarity	0.6652	NPC97100
Remote Similarity	0.6652	NPC303214
Remote Similarity	0.6652	NPC470481
Remote Similarity	0.6639	NPC76478
Remote Similarity	0.6637	NPC254957
Remote Similarity	0.6636	NPC270301
Remote Similarity	0.6624	NPC316181
Remote Similarity	0.6624	NPC74562
Remote Similarity	0.6624	NPC151781
Remote Similarity	0.6623	NPC288759
Remote Similarity	0.6621	NPC315542
Remote Similarity	0.6621	NPC316141
Remote Similarity	0.6619	NPC204867
Remote Similarity	0.6618	NPC144691
Remote Similarity	0.661	NPC313327
Remote Similarity	0.6607	NPC221687
Remote Similarity	0.6605	NPC129624
Remote Similarity	0.66	NPC329932
Remote Similarity	0.6596	NPC176113
Remote Similarity	0.6591	NPC150308
Remote Similarity	0.6586	NPC469451
Remote Similarity	0.6586	NPC469452
Remote Similarity	0.6584	NPC223242
Remote Similarity	0.6582	NPC134702
Remote Similarity	0.6573	NPC469450
Remote Similarity	0.6569	NPC7560
Remote Similarity	0.6565	NPC14339
Remote Similarity	0.6564	NPC241263
Remote Similarity	0.6562	NPC471825
Remote Similarity	0.6553	NPC268223
Remote Similarity	0.6552	NPC207873
Remote Similarity	0.6552	NPC100573
Remote Similarity	0.6549	NPC472191
Remote Similarity	0.6547	NPC28510
Remote Similarity	0.6545	NPC473007
Remote Similarity	0.6544	NPC474041
Remote Similarity	0.654	NPC313757
Remote Similarity	0.6533	NPC230313
Remote Similarity	0.6531	NPC139373
Remote Similarity	0.6531	NPC473486
Remote Similarity	0.6531	NPC475316
Remote Similarity	0.653	NPC314659
Remote Similarity	0.6528	NPC475607
Remote Similarity	0.6527	NPC157983
Remote Similarity	0.6527	NPC118154
Remote Similarity	0.6525	NPC55470
Remote Similarity	0.6514	NPC283810
Remote Similarity	0.6509	NPC308943
Remote Similarity	0.6509	NPC16249
Remote Similarity	0.6509	NPC212123
Remote Similarity	0.6506	NPC260909
Remote Similarity	0.6506	NPC475816
Remote Similarity	0.6504	NPC472540
Remote Similarity	0.6504	NPC472539
Remote Similarity	0.6504	NPC477258
Remote Similarity	0.6504	NPC470787
Remote Similarity	0.6502	NPC473008
Remote Similarity	0.65	NPC97584
Remote Similarity	0.6498	NPC474081
Remote Similarity	0.6493	NPC199737
Remote Similarity	0.6492	NPC131977
Remote Similarity	0.649	NPC470631
Remote Similarity	0.649	NPC35390
Remote Similarity	0.649	NPC473781
Remote Similarity	0.6489	NPC203972
Remote Similarity	0.6486	NPC14994
Remote Similarity	0.6484	NPC197335
Remote Similarity	0.6483	NPC114468
Remote Similarity	0.6483	NPC473006

Drug Structure

NPD7186 OpenBabel08211711362D 45 50 0 0 1 0 0 0 0 0999 V2000 8.6369 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1369 5.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0388 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9049 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9049 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7709 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3690 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6369 2.8660 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 11.3690 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0388 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6369 4.8660 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 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3690 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2350 4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5029 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5029 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6369 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2350 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1010 4.8660 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 7.0388 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5029 0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 -2.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7709 1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5029 4.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7226 -1.1810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1010 2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9670 4.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1010 5.8660 0.0000 O 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 6.5388 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -0.5000 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 -1.8271 -0.1865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9670 6.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0388 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 7 32 1 0 0 0 0 8 32 1 0 0 0 0 9 17 2 0 0 0 0 9 22 1 0 0 0 0 10 19 2 0 0 0 0 10 21 1 0 0 0 0 11 23 2 0 0 0 0 11 24 1 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 13 20 2 0 0 0 0 13 33 1 0 0 0 0 14 35 1 0 0 0 0 15 29 1 0 0 0 0 15 41 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 14 1 6 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 24 2 0 0 0 0 21 30 1 0 0 0 0 22 25 2 0 0 0 0 22 31 1 0 0 0 0 23 33 1 0 0 0 0 24 32 1 0 0 0 0 25 41 1 0 0 0 0 26 36 2 0 0 0 0 27 37 2 0 0 0 0 27 38 1 0 0 0 0 28 34 1 0 0 0 0 28 39 2 0 0 0 0 28 42 1 0 0 0 0 29 40 1 0 0 0 0 35 43 1 0 0 0 0 38 44 1 0 0 0 0 40 45 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	585.19
ALogP	-2.405
MLogP	3.22
XLogP	3.19
HDA	10
HBD	3
Rotatable Bonds	13
TPSA	140.08
RO5 Violation	0