NPASS drugs

Drug Information

Drug ID:	NPD7806
Drug Name:	Brecanavir
Molecular Formula:	C33H41N3O10S2
Canonical SMILES:	CC(CN(S(=O)(=O)c1ccc2c(c1)OCO2)C[C@H]([C@@H](N=C(O[C@H]1CO[C@@H]2[C@H]1CCO2)O)Cc1ccc(cc1)OCc1csc(n1)C)O)C
Standard InCHI:	InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
Standard InCHIKey:	JORVRJNILJXMMG-OLNQLETPSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7806

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	335
0.1-0.2	1975
0.2-0.3	8635
0.3-0.4	6068
0.4-0.5	11187
0.5-0.6	2637
0.6-0.7	53
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	0.6824	NPC251036
Remote Similarity	0.6762	NPC475196
Remote Similarity	0.6759	NPC161242
Remote Similarity	0.6697	NPC263485
Remote Similarity	0.6697	NPC229160
Remote Similarity	0.6697	NPC25316
Remote Similarity	0.6695	NPC145178
Remote Similarity	0.6695	NPC475350
Remote Similarity	0.6695	NPC14877
Remote Similarity	0.6682	NPC476080
Remote Similarity	0.6682	NPC475534
Remote Similarity	0.6651	NPC475330
Remote Similarity	0.6621	NPC174652
Remote Similarity	0.6605	NPC476103
Remote Similarity	0.6558	NPC24990
Remote Similarity	0.6453	NPC257511
Remote Similarity	0.6406	NPC101980
Remote Similarity	0.6406	NPC97078
Remote Similarity	0.6406	NPC470146
Remote Similarity	0.6328	NPC477806
Remote Similarity	0.6328	NPC477796
Remote Similarity	0.6328	NPC477805
Remote Similarity	0.6328	NPC477795
Remote Similarity	0.6271	NPC75498
Remote Similarity	0.6255	NPC469858
Remote Similarity	0.6245	NPC329961
Remote Similarity	0.6215	NPC203424
Remote Similarity	0.6215	NPC206372
Remote Similarity	0.6174	NPC122427
Remote Similarity	0.6165	NPC197881
Remote Similarity	0.6161	NPC245974
Remote Similarity	0.6143	NPC247298
Remote Similarity	0.6121	NPC165538
Remote Similarity	0.6111	NPC149962
Remote Similarity	0.6106	NPC189724
Remote Similarity	0.6106	NPC83289
Remote Similarity	0.6106	NPC212850
Remote Similarity	0.6095	NPC63628
Remote Similarity	0.6095	NPC178466
Remote Similarity	0.6092	NPC311357
Remote Similarity	0.6085	NPC144314
Remote Similarity	0.607	NPC96016
Remote Similarity	0.6066	NPC319751
Remote Similarity	0.6059	NPC50548
Remote Similarity	0.6059	NPC477527
Remote Similarity	0.6057	NPC288349
Remote Similarity	0.6054	NPC252960
Remote Similarity	0.6034	NPC123859
Remote Similarity	0.6009	NPC198741
Remote Similarity	0.6009	NPC473398
Remote Similarity	0.6008	NPC242728
Remote Similarity	0.6	NPC114659
Remote Similarity	0.6	NPC139699
Remote Similarity	0.5991	NPC218614
Remote Similarity	0.5981	NPC119481
Remote Similarity	0.5978	NPC313966
Remote Similarity	0.5978	NPC314254
Remote Similarity	0.5953	NPC470889
Remote Similarity	0.5946	NPC254700
Remote Similarity	0.5934	NPC473803
Remote Similarity	0.5932	NPC59827
Remote Similarity	0.5932	NPC184933
Remote Similarity	0.5924	NPC195814
Remote Similarity	0.5924	NPC123761
Remote Similarity	0.5913	NPC161143
Remote Similarity	0.5905	NPC469981
Remote Similarity	0.5895	NPC249662
Remote Similarity	0.589	NPC18249
Remote Similarity	0.589	NPC10221
Remote Similarity	0.589	NPC140915
Remote Similarity	0.589	NPC197741
Remote Similarity	0.589	NPC305700
Remote Similarity	0.589	NPC187028
Remote Similarity	0.5888	NPC179521
Remote Similarity	0.5882	NPC216507
Remote Similarity	0.5874	NPC315061
Remote Similarity	0.5872	NPC477526
Remote Similarity	0.5871	NPC472434
Remote Similarity	0.5869	NPC246947
Remote Similarity	0.5867	NPC329717
Remote Similarity	0.5867	NPC90984
Remote Similarity	0.5863	NPC115282
Remote Similarity	0.5861	NPC75609
Remote Similarity	0.5861	NPC140284
Remote Similarity	0.586	NPC315411
Remote Similarity	0.5857	NPC108826
Remote Similarity	0.5837	NPC476996
Remote Similarity	0.5837	NPC476998
Remote Similarity	0.5837	NPC204385
Remote Similarity	0.5833	NPC276753
Remote Similarity	0.5833	NPC205796
Remote Similarity	0.5833	NPC115144
Remote Similarity	0.5833	NPC277857
Remote Similarity	0.5831	NPC470901
Remote Similarity	0.5829	NPC36434
Remote Similarity	0.5822	NPC471908
Remote Similarity	0.5814	NPC476999
Remote Similarity	0.5812	NPC4910
Remote Similarity	0.5808	NPC228040
Remote Similarity	0.5806	NPC471032
Remote Similarity	0.5806	NPC470935
Remote Similarity	0.5804	NPC50380
Remote Similarity	0.5804	NPC179250
Remote Similarity	0.5802	NPC298821
Remote Similarity	0.5801	NPC206201
Remote Similarity	0.5798	NPC239660
Remote Similarity	0.5798	NPC476994
Remote Similarity	0.5798	NPC476997
Remote Similarity	0.5798	NPC106235
Remote Similarity	0.5796	NPC474595
Remote Similarity	0.5794	NPC302506
Remote Similarity	0.5787	NPC22150
Remote Similarity	0.5787	NPC38041
Remote Similarity	0.5787	NPC279298
Remote Similarity	0.5781	NPC470900
Remote Similarity	0.5781	NPC153467
Remote Similarity	0.5769	NPC471953
Remote Similarity	0.5769	NPC274732
Remote Similarity	0.5767	NPC97004
Remote Similarity	0.5767	NPC136951
Remote Similarity	0.5767	NPC161155
Remote Similarity	0.5764	NPC470739
Remote Similarity	0.5764	NPC225597
Remote Similarity	0.5764	NPC477640
Remote Similarity	0.5763	NPC476995
Remote Similarity	0.5762	NPC47181
Remote Similarity	0.576	NPC93610
Remote Similarity	0.576	NPC112861
Remote Similarity	0.576	NPC241846
Remote Similarity	0.5759	NPC4304
Remote Similarity	0.5759	NPC472923
Remote Similarity	0.5755	NPC101807
Remote Similarity	0.5751	NPC472436
Remote Similarity	0.5747	NPC56635
Remote Similarity	0.5746	NPC266176
Remote Similarity	0.5746	NPC82533
Remote Similarity	0.5746	NPC158148
Remote Similarity	0.5746	NPC290759
Remote Similarity	0.5745	NPC329731
Remote Similarity	0.5743	NPC203168
Remote Similarity	0.5741	NPC97282
Remote Similarity	0.5741	NPC471063
Remote Similarity	0.5735	NPC18576
Remote Similarity	0.5728	NPC156376
Remote Similarity	0.5727	NPC475224
Remote Similarity	0.5727	NPC474560
Remote Similarity	0.5726	NPC49051
Remote Similarity	0.5726	NPC219664
Remote Similarity	0.5721	NPC474475
Remote Similarity	0.5714	NPC469586
Remote Similarity	0.5714	NPC18979
Remote Similarity	0.5714	NPC329640
Remote Similarity	0.5708	NPC226153
Remote Similarity	0.5708	NPC304048
Remote Similarity	0.5708	NPC254610
Remote Similarity	0.5701	NPC56091
Remote Similarity	0.5701	NPC226547
Remote Similarity	0.5701	NPC46591
Remote Similarity	0.5694	NPC185307
Remote Similarity	0.5694	NPC477898
Remote Similarity	0.5694	NPC470950
Remote Similarity	0.5692	NPC467439
Remote Similarity	0.5691	NPC471736
Remote Similarity	0.569	NPC474470
Remote Similarity	0.569	NPC168486
Remote Similarity	0.569	NPC222592
Remote Similarity	0.5687	NPC187194
Remote Similarity	0.5685	NPC469589
Remote Similarity	0.5682	NPC286235
Remote Similarity	0.5682	NPC55158
Remote Similarity	0.5682	NPC35877
Remote Similarity	0.5682	NPC95392
Remote Similarity	0.5682	NPC51328
Remote Similarity	0.5682	NPC55715
Remote Similarity	0.5681	NPC299583
Remote Similarity	0.5679	NPC477019
Remote Similarity	0.5678	NPC34780
Remote Similarity	0.5677	NPC58766
Remote Similarity	0.5677	NPC130921
Remote Similarity	0.5677	NPC475686
Remote Similarity	0.5672	NPC470642
Remote Similarity	0.5671	NPC2314
Remote Similarity	0.5668	NPC470235
Remote Similarity	0.5668	NPC471667
Remote Similarity	0.5668	NPC79429
Remote Similarity	0.5668	NPC313414
Remote Similarity	0.5668	NPC129417
Remote Similarity	0.5668	NPC217635
Remote Similarity	0.5668	NPC84181
Remote Similarity	0.5668	NPC283995
Remote Similarity	0.5667	NPC100223
Remote Similarity	0.5667	NPC171928
Remote Similarity	0.5667	NPC16830
Remote Similarity	0.5667	NPC158526
Remote Similarity	0.5667	NPC33611
Remote Similarity	0.5667	NPC129687
Remote Similarity	0.5664	NPC94292
Remote Similarity	0.5662	NPC476744
Remote Similarity	0.566	NPC474650
Remote Similarity	0.5657	NPC326027

Drug Structure

NPD7806 OpenBabel08211712032D 50 55 0 0 1 0 0 0 0 0999 V2000 -0.6237 2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 3.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 4.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 -0.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0738 -1.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 0.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7429 -0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 -4.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 -5.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4265 -2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 1.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1468 -5.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4576 2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3273 2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1212 3.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0956 -1.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4631 2.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 -0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6080 -4.5888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7079 1.8442 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7079 1.8442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5591 -4.2798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6080 -5.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2079 2.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2552 3.3866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 2.7102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 0.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 2.7102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7079 1.8442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 -5.8979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 0.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5591 -5.8979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 -1.6092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7079 3.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8644 3.2175 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7079 3.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 1.8442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 2 0 0 0 0 5 7 2 0 0 0 0 5 22 1 0 0 0 0 6 24 2 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 11 41 1 0 0 0 0 12 22 1 0 0 0 0 13 25 2 0 0 0 0 13 30 1 0 0 0 0 14 20 1 0 0 0 0 14 36 1 0 0 0 0 15 36 1 0 0 0 0 16 23 1 0 0 0 0 16 42 1 0 0 0 0 17 31 1 0 0 0 0 17 43 1 0 0 0 0 18 23 2 0 0 0 0 18 47 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 21 34 2 0 0 0 0 21 47 1 0 0 0 0 23 34 1 0 0 0 0 24 42 1 0 0 0 0 25 48 1 0 0 0 0 26 10 1 1 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 12 1 6 0 0 0 27 28 1 0 0 0 0 27 35 1 0 0 0 0 28 15 1 6 0 0 0 28 37 1 0 0 0 0 29 30 2 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 1 0 0 0 32 41 1 1 0 0 0 32 43 1 0 0 0 0 33 35 2 3 0 0 0 33 38 1 0 0 0 0 33 46 1 0 0 0 0 36 48 1 0 0 0 0 37 49 1 0 0 0 0 38 50 1 0 0 0 0 39 48 2 0 0 0 0 40 48 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC009155
DrugBank	DB04887
ChEMBL	CHEMBL206031
IUPHAR/BPS
PharmaGKB
KEGG Drug	D03253
PubChem CID	5743186
ChEBI
CAS Number	313682-08-5

Drug Properties

Molecular Weight	703.22
ALogP	-1.0826
MLogP	3.44
XLogP	4.42
HDA	10
HBD	2
Rotatable Bonds	20
TPSA	195.09
RO5 Violation	1