NPASS drugs

Drug Information

Drug ID:	NPD6197
Drug Name:	Delamanid
Molecular Formula:	C25H25F3N4O6
Canonical SMILES:	FC(Oc1ccc(cc1)OC1CCN(CC1)c1ccc(cc1)OC[C@]1(C)Oc2n(C1)cc(n2)N(=O)=O)(F)F
Standard InCHI:	InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1
Standard InCHIKey:	XDAOLTSRNUSPPH-XMMPIXPASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6197

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	573
0.1-0.2	7100
0.2-0.3	6734
0.3-0.4	11750
0.4-0.5	3749
0.5-0.6	913
0.6-0.7	69
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	0.7554	NPC471614
Intermediate Similarity	0.7106	NPC160666
Remote Similarity	0.696	NPC242923
Remote Similarity	0.6897	NPC308906
Remote Similarity	0.6816	NPC477795
Remote Similarity	0.6816	NPC477806
Remote Similarity	0.6816	NPC477796
Remote Similarity	0.6816	NPC316756
Remote Similarity	0.6816	NPC477805
Remote Similarity	0.6752	NPC250178
Remote Similarity	0.6533	NPC267928
Remote Similarity	0.6522	NPC56271
Remote Similarity	0.6498	NPC150447
Remote Similarity	0.6475	NPC21461
Remote Similarity	0.6455	NPC20249
Remote Similarity	0.6454	NPC228206
Remote Similarity	0.6429	NPC197141
Remote Similarity	0.6423	NPC141053
Remote Similarity	0.642	NPC107160
Remote Similarity	0.6402	NPC476518
Remote Similarity	0.6393	NPC266551
Remote Similarity	0.6387	NPC12100
Remote Similarity	0.6386	NPC30540
Remote Similarity	0.6372	NPC280638
Remote Similarity	0.6372	NPC14651
Remote Similarity	0.6372	NPC121658
Remote Similarity	0.6364	NPC315257
Remote Similarity	0.6349	NPC17305
Remote Similarity	0.6337	NPC471615
Remote Similarity	0.6327	NPC315822
Remote Similarity	0.6324	NPC472434
Remote Similarity	0.6318	NPC219963
Remote Similarity	0.6287	NPC471603
Remote Similarity	0.6275	NPC472068
Remote Similarity	0.6261	NPC187558
Remote Similarity	0.626	NPC314954
Remote Similarity	0.6256	NPC84853
Remote Similarity	0.6256	NPC226202
Remote Similarity	0.6255	NPC287208
Remote Similarity	0.6244	NPC161887
Remote Similarity	0.6244	NPC118776
Remote Similarity	0.6235	NPC115595
Remote Similarity	0.6226	NPC472066
Remote Similarity	0.6226	NPC472067
Remote Similarity	0.6226	NPC472031
Remote Similarity	0.622	NPC187145
Remote Similarity	0.6208	NPC274982
Remote Similarity	0.6185	NPC469554
Remote Similarity	0.6167	NPC50511
Remote Similarity	0.6164	NPC19872
Remote Similarity	0.6122	NPC472436
Remote Similarity	0.6119	NPC111624
Remote Similarity	0.6118	NPC82548
Remote Similarity	0.6098	NPC130570
Remote Similarity	0.6091	NPC467439
Remote Similarity	0.6085	NPC475774
Remote Similarity	0.6079	NPC110741
Remote Similarity	0.6073	NPC258773
Remote Similarity	0.6069	NPC472435
Remote Similarity	0.6067	NPC113369
Remote Similarity	0.6056	NPC101543
Remote Similarity	0.6053	NPC134079
Remote Similarity	0.6047	NPC285635
Remote Similarity	0.6035	NPC74382
Remote Similarity	0.6035	NPC206251
Remote Similarity	0.6034	NPC471736
Remote Similarity	0.6027	NPC470474
Remote Similarity	0.6026	NPC176538
Remote Similarity	0.6025	NPC174672
Remote Similarity	0.6025	NPC469589
Remote Similarity	0.6017	NPC26679
Remote Similarity	0.5992	NPC171393
Remote Similarity	0.5992	NPC39092
Remote Similarity	0.5992	NPC295452
Remote Similarity	0.596	NPC110151
Remote Similarity	0.5958	NPC174758
Remote Similarity	0.5953	NPC99891
Remote Similarity	0.5949	NPC245816
Remote Similarity	0.5949	NPC476138
Remote Similarity	0.5945	NPC223223
Remote Similarity	0.5944	NPC35761
Remote Similarity	0.5936	NPC237978
Remote Similarity	0.5935	NPC136924
Remote Similarity	0.5934	NPC290689
Remote Similarity	0.5931	NPC133140
Remote Similarity	0.5931	NPC195268
Remote Similarity	0.5927	NPC46970
Remote Similarity	0.5926	NPC476287
Remote Similarity	0.5924	NPC264166
Remote Similarity	0.5924	NPC274291
Remote Similarity	0.5924	NPC16452
Remote Similarity	0.5924	NPC118832
Remote Similarity	0.5924	NPC165349
Remote Similarity	0.5924	NPC329708
Remote Similarity	0.5924	NPC476581
Remote Similarity	0.5924	NPC47059
Remote Similarity	0.5924	NPC36229
Remote Similarity	0.5917	NPC308392
Remote Similarity	0.5916	NPC26543
Remote Similarity	0.5915	NPC4071
Remote Similarity	0.5915	NPC476578
Remote Similarity	0.5915	NPC476582
Remote Similarity	0.5909	NPC1527
Remote Similarity	0.5905	NPC198673
Remote Similarity	0.59	NPC472111
Remote Similarity	0.5892	NPC185782
Remote Similarity	0.589	NPC477019
Remote Similarity	0.5887	NPC310118
Remote Similarity	0.5885	NPC53069
Remote Similarity	0.5885	NPC96405
Remote Similarity	0.5885	NPC171409
Remote Similarity	0.5885	NPC296482
Remote Similarity	0.5885	NPC202768
Remote Similarity	0.5878	NPC288349
Remote Similarity	0.5875	NPC313189
Remote Similarity	0.5875	NPC135549
Remote Similarity	0.5874	NPC317054
Remote Similarity	0.5872	NPC168911
Remote Similarity	0.587	NPC472289
Remote Similarity	0.5868	NPC5145
Remote Similarity	0.5868	NPC167860
Remote Similarity	0.5868	NPC123976
Remote Similarity	0.5866	NPC328924
Remote Similarity	0.5865	NPC232727
Remote Similarity	0.5856	NPC85482
Remote Similarity	0.5851	NPC476465
Remote Similarity	0.5843	NPC180504
Remote Similarity	0.5833	NPC323244
Remote Similarity	0.583	NPC469594
Remote Similarity	0.5823	NPC315957
Remote Similarity	0.582	NPC472098
Remote Similarity	0.582	NPC158055
Remote Similarity	0.5816	NPC103388
Remote Similarity	0.5806	NPC213530
Remote Similarity	0.5806	NPC193267
Remote Similarity	0.5805	NPC239954
Remote Similarity	0.5801	NPC224327
Remote Similarity	0.5799	NPC48192
Remote Similarity	0.5799	NPC177404
Remote Similarity	0.5798	NPC295228
Remote Similarity	0.5798	NPC54537
Remote Similarity	0.5798	NPC31930
Remote Similarity	0.5796	NPC472168
Remote Similarity	0.5796	NPC469592
Remote Similarity	0.5796	NPC471080
Remote Similarity	0.5794	NPC103687
Remote Similarity	0.5794	NPC132631
Remote Similarity	0.5789	NPC314882
Remote Similarity	0.5768	NPC323345
Remote Similarity	0.5768	NPC470164
Remote Similarity	0.5755	NPC112206
Remote Similarity	0.5755	NPC202605
Remote Similarity	0.5753	NPC25899
Remote Similarity	0.5751	NPC92111
Remote Similarity	0.5749	NPC470799
Remote Similarity	0.5749	NPC8022
Remote Similarity	0.5732	NPC470586
Remote Similarity	0.5732	NPC266931
Remote Similarity	0.5726	NPC285558
Remote Similarity	0.5726	NPC470500
Remote Similarity	0.5714	NPC208284
Remote Similarity	0.5714	NPC18487
Remote Similarity	0.5709	NPC81175
Remote Similarity	0.5708	NPC76748
Remote Similarity	0.5704	NPC478006
Remote Similarity	0.5704	NPC74619
Remote Similarity	0.5702	NPC79293
Remote Similarity	0.5702	NPC307963
Remote Similarity	0.5702	NPC279401
Remote Similarity	0.5696	NPC284678
Remote Similarity	0.5693	NPC315467
Remote Similarity	0.569	NPC234197
Remote Similarity	0.5686	NPC476997
Remote Similarity	0.5685	NPC170114
Remote Similarity	0.5678	NPC152620
Remote Similarity	0.5673	NPC85273
Remote Similarity	0.5673	NPC478009
Remote Similarity	0.5673	NPC478010
Remote Similarity	0.5665	NPC75179
Remote Similarity	0.5665	NPC296527
Remote Similarity	0.5664	NPC476996
Remote Similarity	0.5664	NPC476998
Remote Similarity	0.5663	NPC476041
Remote Similarity	0.5663	NPC304926
Remote Similarity	0.5661	NPC475070
Remote Similarity	0.5659	NPC220852
Remote Similarity	0.5657	NPC477533
Remote Similarity	0.5654	NPC285343
Remote Similarity	0.5645	NPC470549
Remote Similarity	0.5642	NPC476999
Remote Similarity	0.5636	NPC289786
Remote Similarity	0.5633	NPC471561
Remote Similarity	0.5632	NPC101350
Remote Similarity	0.563	NPC53534
Remote Similarity	0.5628	NPC94157
Remote Similarity	0.5627	NPC179896
Remote Similarity	0.5625	NPC121772
Remote Similarity	0.5625	NPC476994
Remote Similarity	0.5622	NPC469975
Remote Similarity	0.562	NPC223427

Drug Structure

NPD6197 OpenBabel08211709092D 38 42 0 0 1 0 0 0 0 0999 V2000 -1.4538 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1141 -4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2480 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9801 -3.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1141 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6500 -4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5160 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7839 -3.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6500 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 -1.6180 0.0000 C 0 0 0 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 -1.4538 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2480 -3.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5160 -3.8090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -10.9801 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 -0.8090 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 -0.5878 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.7121 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2121 -3.6750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -12.2121 -3.6750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -13.5782 -2.3090 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7839 -2.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 -1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3198 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3820 -4.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8461 -2.3090 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 2 4 1 0 0 0 0 2 17 2 0 0 0 0 3 5 2 0 0 0 0 3 17 1 0 0 0 0 4 18 2 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 2 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 30 1 0 0 0 0 13 30 1 0 0 0 0 14 22 2 0 0 0 0 14 31 1 0 0 0 0 15 24 1 0 0 0 0 15 31 1 0 0 0 0 16 24 1 0 0 0 0 16 35 1 0 0 0 0 17 30 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 29 1 0 0 0 0 22 32 1 0 0 0 0 23 29 2 0 0 0 0 23 31 1 0 0 0 0 23 38 1 0 0 0 0 24 1 1 1 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 37 1 0 0 0 0 32 33 2 0 0 0 0 32 34 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012949
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	534.17
ALogP	1.8833
MLogP	2.78
XLogP	5.723
HDA	3
HBD	0
Rotatable Bonds	14
TPSA	101.12
RO5 Violation	1