NPASS drugs

Drug Information

Drug ID:	NPD8035
Drug Name:	Bevirimat
Molecular Formula:	C36H56O6
Canonical SMILES:	O=C(CC(C(=O)O)(C)C)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C
Standard InCHI:	InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1
Standard InCHIKey:	YJEJKUQEXFSVCJ-WRFMNRASSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8035

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	135
0.1-0.2	952
0.2-0.3	3515
0.3-0.4	9884
0.4-0.5	6315
0.5-0.6	3667
0.6-0.7	3988
0.7-0.8	2117
0.8-0.85	255
0.85-0.9	43
0.9-0.95	17
0.95-1	2

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
High Similarity	1.0	NPC160506
High Similarity	0.9647	NPC4309
High Similarity	0.9318	NPC471901
High Similarity	0.9302	NPC33768
High Similarity	0.9294	NPC98270
High Similarity	0.9213	NPC287118
High Similarity	0.9213	NPC473690
High Similarity	0.9213	NPC471902
High Similarity	0.9195	NPC474719
High Similarity	0.9186	NPC12774
High Similarity	0.9186	NPC2783
High Similarity	0.9176	NPC475509
High Similarity	0.9111	NPC303863
High Similarity	0.9101	NPC475416
High Similarity	0.908	NPC264005
High Similarity	0.908	NPC269360
High Similarity	0.907	NPC264317
High Similarity	0.907	NPC294438
High Similarity	0.9059	NPC471037
High Similarity	0.8977	NPC16377
High Similarity	0.8876	NPC57954
High Similarity	0.8876	NPC271974
High Similarity	0.8876	NPC220498
High Similarity	0.8876	NPC213832
High Similarity	0.8876	NPC247312
High Similarity	0.8837	NPC5280
High Similarity	0.8791	NPC224060
High Similarity	0.8791	NPC291373
High Similarity	0.8791	NPC244356
High Similarity	0.8791	NPC475061
High Similarity	0.8778	NPC169933
High Similarity	0.8778	NPC471896
High Similarity	0.8764	NPC471900
High Similarity	0.875	NPC168231
High Similarity	0.8736	NPC474482
High Similarity	0.8736	NPC475745
High Similarity	0.8706	NPC261616
High Similarity	0.8706	NPC304194
High Similarity	0.8696	NPC277399
High Similarity	0.8696	NPC159410
High Similarity	0.8667	NPC474889
High Similarity	0.8621	NPC472743
High Similarity	0.8621	NPC475726
High Similarity	0.8602	NPC184848
High Similarity	0.8602	NPC69548
High Similarity	0.8602	NPC98639
High Similarity	0.8602	NPC279974
High Similarity	0.8602	NPC205173
High Similarity	0.8588	NPC305835
High Similarity	0.8587	NPC294263
High Similarity	0.8571	NPC113989
High Similarity	0.8571	NPC175628
High Similarity	0.8571	NPC120840
High Similarity	0.8571	NPC148414
High Similarity	0.8571	NPC111585
High Similarity	0.8539	NPC472738
High Similarity	0.8523	NPC74595
High Similarity	0.8523	NPC264665
High Similarity	0.8511	NPC29410
High Similarity	0.8511	NPC327788
High Similarity	0.8511	NPC200054
High Similarity	0.8511	NPC327179
Intermediate Similarity	0.8488	NPC206735
Intermediate Similarity	0.8478	NPC60755
Intermediate Similarity	0.8478	NPC285184
Intermediate Similarity	0.8478	NPC470590
Intermediate Similarity	0.8478	NPC26888
Intermediate Similarity	0.8478	NPC77099
Intermediate Similarity	0.8462	NPC30522
Intermediate Similarity	0.8438	NPC293866
Intermediate Similarity	0.8427	NPC201655
Intermediate Similarity	0.8427	NPC292553
Intermediate Similarity	0.8421	NPC10864
Intermediate Similarity	0.8421	NPC253586
Intermediate Similarity	0.8409	NPC473742
Intermediate Similarity	0.8404	NPC210214
Intermediate Similarity	0.8387	NPC470376
Intermediate Similarity	0.8387	NPC170220
Intermediate Similarity	0.8387	NPC49776
Intermediate Similarity	0.8387	NPC470224
Intermediate Similarity	0.8387	NPC141497
Intermediate Similarity	0.8387	NPC86368
Intermediate Similarity	0.8387	NPC63118
Intermediate Similarity	0.8387	NPC470375
Intermediate Similarity	0.8387	NPC474436
Intermediate Similarity	0.8387	NPC107674
Intermediate Similarity	0.8372	NPC192744
Intermediate Similarity	0.837	NPC7260
Intermediate Similarity	0.837	NPC210037
Intermediate Similarity	0.837	NPC474728
Intermediate Similarity	0.837	NPC477872
Intermediate Similarity	0.837	NPC290614
Intermediate Similarity	0.837	NPC273621
Intermediate Similarity	0.837	NPC18872
Intermediate Similarity	0.837	NPC227467
Intermediate Similarity	0.837	NPC120968
Intermediate Similarity	0.8353	NPC68828
Intermediate Similarity	0.8353	NPC238227
Intermediate Similarity	0.8352	NPC255176
Intermediate Similarity	0.8352	NPC146937
Intermediate Similarity	0.8352	NPC472739
Intermediate Similarity	0.8333	NPC89099
Intermediate Similarity	0.8333	NPC164349
Intermediate Similarity	0.8333	NPC472028
Intermediate Similarity	0.8333	NPC28864
Intermediate Similarity	0.8333	NPC20479
Intermediate Similarity	0.8333	NPC98837
Intermediate Similarity	0.8333	NPC162459
Intermediate Similarity	0.8333	NPC477813
Intermediate Similarity	0.8333	NPC471038
Intermediate Similarity	0.8333	NPC38471
Intermediate Similarity	0.8333	NPC119036
Intermediate Similarity	0.8333	NPC471042
Intermediate Similarity	0.8333	NPC98236
Intermediate Similarity	0.8333	NPC38296
Intermediate Similarity	0.8333	NPC187545
Intermediate Similarity	0.8333	NPC472505
Intermediate Similarity	0.8333	NPC269396
Intermediate Similarity	0.8316	NPC104568
Intermediate Similarity	0.8315	NPC474233
Intermediate Similarity	0.8298	NPC296164
Intermediate Similarity	0.8298	NPC74751
Intermediate Similarity	0.8298	NPC184006
Intermediate Similarity	0.8298	NPC78580
Intermediate Similarity	0.8298	NPC47853
Intermediate Similarity	0.8298	NPC23621
Intermediate Similarity	0.8295	NPC289486
Intermediate Similarity	0.8295	NPC61107
Intermediate Similarity	0.828	NPC23434
Intermediate Similarity	0.828	NPC297265
Intermediate Similarity	0.828	NPC86266
Intermediate Similarity	0.828	NPC187722
Intermediate Similarity	0.828	NPC110657
Intermediate Similarity	0.828	NPC250753
Intermediate Similarity	0.828	NPC212301
Intermediate Similarity	0.828	NPC105189
Intermediate Similarity	0.8261	NPC474704
Intermediate Similarity	0.8261	NPC64872
Intermediate Similarity	0.8261	NPC290972
Intermediate Similarity	0.8261	NPC25906
Intermediate Similarity	0.8261	NPC475921
Intermediate Similarity	0.8256	NPC63020
Intermediate Similarity	0.8247	NPC108371
Intermediate Similarity	0.8247	NPC94906
Intermediate Similarity	0.8242	NPC134197
Intermediate Similarity	0.8242	NPC474684
Intermediate Similarity	0.8242	NPC142361
Intermediate Similarity	0.8242	NPC46912
Intermediate Similarity	0.8242	NPC4643
Intermediate Similarity	0.8242	NPC162107
Intermediate Similarity	0.8242	NPC57469
Intermediate Similarity	0.8235	NPC246445
Intermediate Similarity	0.8218	NPC88744
Intermediate Similarity	0.8211	NPC195715
Intermediate Similarity	0.8211	NPC470229
Intermediate Similarity	0.8211	NPC23241
Intermediate Similarity	0.8211	NPC473648
Intermediate Similarity	0.8211	NPC474727
Intermediate Similarity	0.8202	NPC245866
Intermediate Similarity	0.82	NPC278628
Intermediate Similarity	0.82	NPC231530
Intermediate Similarity	0.8191	NPC202728
Intermediate Similarity	0.8191	NPC118519
Intermediate Similarity	0.8191	NPC158059
Intermediate Similarity	0.8191	NPC229281
Intermediate Similarity	0.8182	NPC232625
Intermediate Similarity	0.8182	NPC470310
Intermediate Similarity	0.8182	NPC209318
Intermediate Similarity	0.8182	NPC223330
Intermediate Similarity	0.8172	NPC193750
Intermediate Similarity	0.8172	NPC291028
Intermediate Similarity	0.8172	NPC130278
Intermediate Similarity	0.8172	NPC44240
Intermediate Similarity	0.8163	NPC75941
Intermediate Similarity	0.8163	NPC252614
Intermediate Similarity	0.8163	NPC233012
Intermediate Similarity	0.8163	NPC46848
Intermediate Similarity	0.8163	NPC121218
Intermediate Similarity	0.8163	NPC54909
Intermediate Similarity	0.8163	NPC473514
Intermediate Similarity	0.8163	NPC253886
Intermediate Similarity	0.8161	NPC47808
Intermediate Similarity	0.8161	NPC201459
Intermediate Similarity	0.8152	NPC40552
Intermediate Similarity	0.8152	NPC246708
Intermediate Similarity	0.8152	NPC182797
Intermediate Similarity	0.8152	NPC52169
Intermediate Similarity	0.8152	NPC242864
Intermediate Similarity	0.8144	NPC16911
Intermediate Similarity	0.8144	NPC58942
Intermediate Similarity	0.8144	NPC78427
Intermediate Similarity	0.8144	NPC471966
Intermediate Similarity	0.8144	NPC260149
Intermediate Similarity	0.814	NPC143133
Intermediate Similarity	0.814	NPC66105
Intermediate Similarity	0.814	NPC298168
Intermediate Similarity	0.814	NPC317913
Intermediate Similarity	0.814	NPC207010
Intermediate Similarity	0.8137	NPC240125
Intermediate Similarity	0.8137	NPC51947

Drug Structure

NPD8035 OpenBabel08211712032D 44 48 0 0 1 0 0 0 0 0999 V2000 -5.7453 -0.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2036 -0.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 -6.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4683 -5.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9713 -0.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0259 -1.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6521 -0.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 -1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1301 1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 -2.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8265 -2.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 0.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3052 1.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 1.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 1.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 -4.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 -0.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1298 0.4758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6523 -0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6515 -0.9535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4780 -2.3832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3350 -3.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 0.4763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6238 -5.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4792 2.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 -5.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 -1.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -1.4307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8263 0.4767 0.0000 C 0 0 1 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 -2.4789 1.4296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1914 -4.3594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7674 -5.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 -6.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5726 2.6778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 3.0207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 -2.8770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 -7.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 3.9533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 21 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 6 32 1 0 0 0 0 8 34 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 25 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 33 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 36 1 0 0 0 0 20 27 1 0 0 0 0 20 31 1 0 0 0 0 22 21 1 6 0 0 0 22 28 1 0 0 0 0 23 28 1 0 0 0 0 23 34 1 6 0 0 0 24 32 1 0 0 0 0 24 33 1 1 0 0 0 25 33 1 1 0 0 0 25 35 1 0 0 0 0 26 32 1 0 0 0 0 26 42 1 1 0 0 0 27 37 2 0 0 0 0 27 42 1 0 0 0 0 28 36 1 1 0 0 0 29 31 1 0 0 0 0 29 38 2 0 0 0 0 29 39 1 0 0 0 0 30 40 2 0 0 0 0 30 41 1 0 0 0 0 33 7 1 1 0 0 0 34 35 1 1 0 0 0 35 9 1 1 0 0 0 36 30 1 1 0 0 0 39 43 1 0 0 0 0 41 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009821
DrugBank	DB06581
ChEMBL	CHEMBL404519
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	65484
CAS Number	174022-42-5

Drug Properties

Molecular Weight	584.41
ALogP	3.4279
MLogP	4.76
XLogP	10.011
HDA	6
HBD	2
Rotatable Bonds	17
TPSA	100.9
RO5 Violation	1