NPASS drugs

Drug Information

Drug ID:	NPD7751
Drug Name:	BC-3205 (oral), Nabriva
Molecular Formula:	C32H52N2O5S
Canonical SMILES:	C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCCN(C2)C(=O)[C@@H](C(C)C)N)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
Standard InCHI:	InChI=1S/C32H52N2O5S/c1-8-30(6)16-24(31(7)20(4)11-13-32(21(5)28(30)37)14-12-23(35)27(31)32)39-25(36)18-40-22-10-9-15-34(17-22)29(38)26(33)19(2)3/h8,19-22,24,26-28,37H,1,9-18,33H2,2-7H3/t20-,21+,22?,24-,26-,27+,28+,30-,31+,32+/m1/s1
Standard InCHIKey:	AFYOQRIZFPJUAR-UBTCORFISA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7751

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	60
0.1-0.2	606
0.2-0.3	5691
0.3-0.4	13315
0.4-0.5	8666
0.5-0.6	2523
0.6-0.7	29
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	0.6889	NPC475340
Remote Similarity	0.6541	NPC63511
Remote Similarity	0.6522	NPC35037
Remote Similarity	0.6364	NPC233256
Remote Similarity	0.6364	NPC195841
Remote Similarity	0.6336	NPC98765
Remote Similarity	0.6299	NPC174117
Remote Similarity	0.6214	NPC471109
Remote Similarity	0.6214	NPC474006
Remote Similarity	0.6204	NPC124358
Remote Similarity	0.6165	NPC475239
Remote Similarity	0.6129	NPC193753
Remote Similarity	0.6129	NPC160222
Remote Similarity	0.6115	NPC135431
Remote Similarity	0.6111	NPC312637
Remote Similarity	0.6107	NPC128698
Remote Similarity	0.6107	NPC239768
Remote Similarity	0.6096	NPC96010
Remote Similarity	0.6096	NPC317654
Remote Similarity	0.6074	NPC244982
Remote Similarity	0.6074	NPC476756
Remote Similarity	0.6071	NPC209252
Remote Similarity	0.6029	NPC15413
Remote Similarity	0.6029	NPC476276
Remote Similarity	0.6028	NPC201968
Remote Similarity	0.6015	NPC470592
Remote Similarity	0.6014	NPC79238
Remote Similarity	0.6	NPC50694
Remote Similarity	0.6	NPC145501
Remote Similarity	0.5986	NPC470537
Remote Similarity	0.5986	NPC476952
Remote Similarity	0.5986	NPC280903
Remote Similarity	0.5971	NPC276995
Remote Similarity	0.5971	NPC76660
Remote Similarity	0.5954	NPC474164
Remote Similarity	0.5951	NPC475342
Remote Similarity	0.5946	NPC478136
Remote Similarity	0.594	NPC77703
Remote Similarity	0.5929	NPC28224
Remote Similarity	0.5926	NPC119329
Remote Similarity	0.5921	NPC99864
Remote Similarity	0.5917	NPC473040
Remote Similarity	0.5896	NPC176012
Remote Similarity	0.5896	NPC476755
Remote Similarity	0.5882	NPC476328
Remote Similarity	0.587	NPC473994
Remote Similarity	0.5867	NPC478139
Remote Similarity	0.5867	NPC201359
Remote Similarity	0.5859	NPC319021
Remote Similarity	0.5857	NPC477291
Remote Similarity	0.5855	NPC120420
Remote Similarity	0.5833	NPC477237
Remote Similarity	0.5827	NPC473232
Remote Similarity	0.5827	NPC72688
Remote Similarity	0.5821	NPC476223
Remote Similarity	0.5821	NPC474327
Remote Similarity	0.5821	NPC224720
Remote Similarity	0.5821	NPC476240
Remote Similarity	0.5816	NPC106479
Remote Similarity	0.5804	NPC209734
Remote Similarity	0.5804	NPC28542
Remote Similarity	0.5802	NPC469599
Remote Similarity	0.5797	NPC171734
Remote Similarity	0.5793	NPC88190
Remote Similarity	0.5789	NPC220111
Remote Similarity	0.5789	NPC132931
Remote Similarity	0.5786	NPC474459
Remote Similarity	0.5778	NPC15396
Remote Similarity	0.5778	NPC325339
Remote Similarity	0.5778	NPC72401
Remote Similarity	0.5766	NPC86906
Remote Similarity	0.5766	NPC236644
Remote Similarity	0.5766	NPC181265
Remote Similarity	0.5762	NPC41162
Remote Similarity	0.5755	NPC95920
Remote Similarity	0.5755	NPC85001
Remote Similarity	0.5755	NPC258543
Remote Similarity	0.5755	NPC218602
Remote Similarity	0.5755	NPC147835
Remote Similarity	0.5755	NPC241927
Remote Similarity	0.5755	NPC253645
Remote Similarity	0.5753	NPC477238
Remote Similarity	0.5753	NPC238323
Remote Similarity	0.5753	NPC476504
Remote Similarity	0.5753	NPC315188
Remote Similarity	0.5746	NPC135799
Remote Similarity	0.5746	NPC477964
Remote Similarity	0.5746	NPC476274
Remote Similarity	0.5745	NPC474452
Remote Similarity	0.5743	NPC296686
Remote Similarity	0.5734	NPC470538
Remote Similarity	0.5725	NPC303863
Remote Similarity	0.5724	NPC470788
Remote Similarity	0.5714	NPC472313
Remote Similarity	0.5704	NPC478137
Remote Similarity	0.5703	NPC255176
Remote Similarity	0.5694	NPC221196
Remote Similarity	0.5694	NPC39485
Remote Similarity	0.5694	NPC477121
Remote Similarity	0.5693	NPC477001
Remote Similarity	0.5693	NPC477000
Remote Similarity	0.5693	NPC235889
Remote Similarity	0.5693	NPC29705
Remote Similarity	0.5693	NPC310586
Remote Similarity	0.5692	NPC154101
Remote Similarity	0.5685	NPC470593
Remote Similarity	0.5685	NPC470594
Remote Similarity	0.5682	NPC98639
Remote Similarity	0.5676	NPC473477
Remote Similarity	0.5674	NPC470534
Remote Similarity	0.5674	NPC118860
Remote Similarity	0.5674	NPC231589
Remote Similarity	0.5674	NPC59249
Remote Similarity	0.5674	NPC214797
Remote Similarity	0.5674	NPC476875
Remote Similarity	0.5667	NPC476951
Remote Similarity	0.5664	NPC474984
Remote Similarity	0.5662	NPC136289
Remote Similarity	0.5662	NPC56498
Remote Similarity	0.5662	NPC473928
Remote Similarity	0.5655	NPC9714
Remote Similarity	0.5652	NPC278628
Remote Similarity	0.5652	NPC231530
Remote Similarity	0.5649	NPC294263
Remote Similarity	0.5646	NPC470277
Remote Similarity	0.5644	NPC80738
Remote Similarity	0.5644	NPC105717
Remote Similarity	0.5643	NPC470536
Remote Similarity	0.5643	NPC41405
Remote Similarity	0.5639	NPC42042
Remote Similarity	0.5639	NPC200054
Remote Similarity	0.5639	NPC29410
Remote Similarity	0.5638	NPC476503
Remote Similarity	0.5638	NPC211848
Remote Similarity	0.5634	NPC71348
Remote Similarity	0.5634	NPC474995
Remote Similarity	0.5634	NPC170487
Remote Similarity	0.563	NPC218383
Remote Similarity	0.563	NPC266955
Remote Similarity	0.5625	NPC476955
Remote Similarity	0.5625	NPC28280
Remote Similarity	0.5625	NPC167877
Remote Similarity	0.5625	NPC304646
Remote Similarity	0.5621	NPC189393
Remote Similarity	0.5621	NPC90814
Remote Similarity	0.5621	NPC139585
Remote Similarity	0.562	NPC265094
Remote Similarity	0.562	NPC236390
Remote Similarity	0.562	NPC140723
Remote Similarity	0.562	NPC470310
Remote Similarity	0.562	NPC264048
Remote Similarity	0.5612	NPC475294
Remote Similarity	0.5608	NPC273185
Remote Similarity	0.5605	NPC287885
Remote Similarity	0.5603	NPC197428
Remote Similarity	0.56	NPC309525

Drug Structure

NPD7751 OpenBabel08211712032D 43 46 0 0 1 0 0 0 0 0999 V2000 1.1133 1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1514 -3.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0175 -4.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 -1.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 0.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4316 -2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1736 0.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2854 -1.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4194 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9026 -1.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 0.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 -0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2854 -2.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 -0.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 -2.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8213 -1.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1514 -4.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 -0.9397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2856 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5534 -1.7660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0736 -2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 -1.2660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9553 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2854 -4.7660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2856 -1.5321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6428 0.2340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4194 -4.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3008 -1.7057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6276 -0.5924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2854 -5.7660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4194 -3.2660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0387 -3.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9553 -0.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 1.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 -4.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0893 -1.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6873 -1.2660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1514 -6.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4194 -6.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 1.7340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 14 32 1 0 0 0 0 15 34 1 0 0 0 0 16 24 1 0 0 0 0 16 30 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 25 1 0 0 0 0 18 40 1 0 0 0 0 20 31 1 1 0 0 0 21 28 1 0 0 0 0 21 32 1 1 0 0 0 22 40 1 0 0 0 0 23 27 1 0 0 0 0 23 35 2 0 0 0 0 24 31 1 1 0 0 0 24 39 1 0 0 0 0 25 36 2 0 0 0 0 25 39 1 0 0 0 0 26 19 1 1 0 0 0 26 29 1 0 0 0 0 26 33 1 0 0 0 0 27 31 1 6 0 0 0 27 32 1 0 0 0 0 28 30 1 6 0 0 0 28 37 1 0 0 0 0 29 34 1 0 0 0 0 29 38 2 0 0 0 0 30 6 1 1 0 0 0 31 7 1 6 0 0 0 32 13 1 6 0 0 0 33 41 1 0 0 0 0 33 42 1 0 0 0 0 37 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006310
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	576.36
ALogP	-0.6175
MLogP	4.1
XLogP	4.284
HDA	7
HBD	2
Rotatable Bonds	17
TPSA	135.23
RO5 Violation	0