NPASS drugs

Drug Information

Drug ID:	NPD8422
Drug Name:	Venetoclax
Molecular Formula:	C45H50ClN7O7S
Canonical SMILES:	Clc1ccc(cc1)C1=C(CCC(C1)(C)C)CN1CCN(CC1)c1ccc(c(c1)Oc1c[nH]c2c(c1)ccn2)C(=NS(=O)(=O)c1ccc(c(c1)N(=O)=O)NCC1CCOCC1)O
Standard InCHI:	InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)
Standard InCHIKey:	LQBVNQSMGBZMKD-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD8422

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	760
0.1-0.2	5713
0.2-0.3	8649
0.3-0.4	11879
0.4-0.5	2676
0.5-0.6	1164
0.6-0.7	49
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	0.6554	NPC56271
Remote Similarity	0.6446	NPC314954
Remote Similarity	0.6411	NPC187145
Remote Similarity	0.6407	NPC316756
Remote Similarity	0.6338	NPC193267
Remote Similarity	0.6338	NPC213530
Remote Similarity	0.6319	NPC2497
Remote Similarity	0.6305	NPC477861
Remote Similarity	0.6305	NPC471614
Remote Similarity	0.6299	NPC471603
Remote Similarity	0.6289	NPC475253
Remote Similarity	0.6288	NPC471891
Remote Similarity	0.6271	NPC30540
Remote Similarity	0.6267	NPC469554
Remote Similarity	0.6241	NPC473185
Remote Similarity	0.6233	NPC160666
Remote Similarity	0.6212	NPC101543
Remote Similarity	0.6194	NPC130570
Remote Similarity	0.617	NPC167860
Remote Similarity	0.617	NPC123976
Remote Similarity	0.6154	NPC39092
Remote Similarity	0.6149	NPC295228
Remote Similarity	0.613	NPC110151
Remote Similarity	0.6125	NPC310118
Remote Similarity	0.6125	NPC477532
Remote Similarity	0.6104	NPC150447
Remote Similarity	0.609	NPC132642
Remote Similarity	0.609	NPC477533
Remote Similarity	0.6086	NPC472067
Remote Similarity	0.6086	NPC472031
Remote Similarity	0.6086	NPC472066
Remote Similarity	0.6081	NPC180504
Remote Similarity	0.6079	NPC19872
Remote Similarity	0.6074	NPC473183
Remote Similarity	0.607	NPC478010
Remote Similarity	0.6068	NPC476451
Remote Similarity	0.6063	NPC170114
Remote Similarity	0.6056	NPC477633
Remote Similarity	0.6055	NPC473179
Remote Similarity	0.605	NPC285558
Remote Similarity	0.6028	NPC470549
Remote Similarity	0.6028	NPC475288
Remote Similarity	0.602	NPC6215
Remote Similarity	0.6014	NPC26679
Remote Similarity	0.6013	NPC81175
Remote Similarity	0.6007	NPC470799
Remote Similarity	0.6007	NPC8022
Remote Similarity	0.6007	NPC473184
Remote Similarity	0.6	NPC11464
Remote Similarity	0.5993	NPC471080
Remote Similarity	0.5993	NPC469592
Remote Similarity	0.5987	NPC475666
Remote Similarity	0.5986	NPC132631
Remote Similarity	0.5986	NPC103687
Remote Similarity	0.5975	NPC478012
Remote Similarity	0.5973	NPC96584
Remote Similarity	0.5973	NPC255800
Remote Similarity	0.5972	NPC250835
Remote Similarity	0.5971	NPC267928
Remote Similarity	0.5968	NPC478009
Remote Similarity	0.5967	NPC472068
Remote Similarity	0.5966	NPC469594
Remote Similarity	0.5964	NPC121772
Remote Similarity	0.596	NPC201508
Remote Similarity	0.596	NPC477531
Remote Similarity	0.5958	NPC94157
Remote Similarity	0.5955	NPC478080
Remote Similarity	0.5954	NPC81939
Remote Similarity	0.5952	NPC125597
Remote Similarity	0.5952	NPC166655
Remote Similarity	0.5949	NPC478006
Remote Similarity	0.5949	NPC478013
Remote Similarity	0.5946	NPC252251
Remote Similarity	0.5944	NPC5145
Remote Similarity	0.5943	NPC232727
Remote Similarity	0.5941	NPC295452
Remote Similarity	0.5941	NPC171393
Remote Similarity	0.5931	NPC304926
Remote Similarity	0.5931	NPC476041
Remote Similarity	0.593	NPC475910
Remote Similarity	0.5926	NPC209174
Remote Similarity	0.5923	NPC242923
Remote Similarity	0.5923	NPC208284
Remote Similarity	0.5909	NPC185782
Remote Similarity	0.5906	NPC300114
Remote Similarity	0.5902	NPC228206
Remote Similarity	0.5902	NPC470504
Remote Similarity	0.5901	NPC476138
Remote Similarity	0.5901	NPC245816
Remote Similarity	0.5897	NPC251936
Remote Similarity	0.5897	NPC183407
Remote Similarity	0.5897	NPC288349
Remote Similarity	0.5892	NPC253580
Remote Similarity	0.589	NPC250178
Remote Similarity	0.5888	NPC473312
Remote Similarity	0.5886	NPC315467
Remote Similarity	0.5884	NPC162748
Remote Similarity	0.5884	NPC280272
Remote Similarity	0.5882	NPC476287
Remote Similarity	0.5878	NPC202503
Remote Similarity	0.5878	NPC242209
Remote Similarity	0.5877	NPC26543
Remote Similarity	0.5875	NPC478011
Remote Similarity	0.5875	NPC471303
Remote Similarity	0.5874	NPC470931
Remote Similarity	0.5869	NPC477805
Remote Similarity	0.5869	NPC477806
Remote Similarity	0.5869	NPC477796
Remote Similarity	0.5869	NPC477795
Remote Similarity	0.5867	NPC141053
Remote Similarity	0.5866	NPC291535
Remote Similarity	0.5866	NPC475112
Remote Similarity	0.5866	NPC475085
Remote Similarity	0.5861	NPC177056
Remote Similarity	0.586	NPC476106
Remote Similarity	0.5859	NPC470126
Remote Similarity	0.5857	NPC314176
Remote Similarity	0.5854	NPC314056
Remote Similarity	0.585	NPC60621
Remote Similarity	0.585	NPC473317
Remote Similarity	0.5847	NPC24802
Remote Similarity	0.5842	NPC148183
Remote Similarity	0.5842	NPC152768
Remote Similarity	0.5842	NPC41679
Remote Similarity	0.5833	NPC9482
Remote Similarity	0.5833	NPC290689
Remote Similarity	0.583	NPC267423
Remote Similarity	0.5823	NPC152620
Remote Similarity	0.5821	NPC13880
Remote Similarity	0.582	NPC314882
Remote Similarity	0.5815	NPC63109
Remote Similarity	0.5814	NPC473182
Remote Similarity	0.5812	NPC17437
Remote Similarity	0.5806	NPC133609
Remote Similarity	0.5806	NPC289786
Remote Similarity	0.5805	NPC476492
Remote Similarity	0.5801	NPC243834
Remote Similarity	0.5801	NPC70956
Remote Similarity	0.5799	NPC469589
Remote Similarity	0.5799	NPC209769
Remote Similarity	0.5798	NPC284141
Remote Similarity	0.5796	NPC116701
Remote Similarity	0.5796	NPC74619
Remote Similarity	0.5795	NPC176538
Remote Similarity	0.5789	NPC11408
Remote Similarity	0.5789	NPC475774
Remote Similarity	0.5788	NPC274982
Remote Similarity	0.5788	NPC189079
Remote Similarity	0.5788	NPC472027
Remote Similarity	0.5784	NPC478081
Remote Similarity	0.5783	NPC53534
Remote Similarity	0.578	NPC265576
Remote Similarity	0.578	NPC72211
Remote Similarity	0.5773	NPC132385
Remote Similarity	0.5772	NPC227908
Remote Similarity	0.5772	NPC319232
Remote Similarity	0.5772	NPC24370
Remote Similarity	0.5769	NPC470500
Remote Similarity	0.5769	NPC470930
Remote Similarity	0.5769	NPC475070
Remote Similarity	0.5764	NPC258048
Remote Similarity	0.5764	NPC476465
Remote Similarity	0.5759	NPC477634
Remote Similarity	0.5757	NPC184225
Remote Similarity	0.5753	NPC186351
Remote Similarity	0.5752	NPC477066
Remote Similarity	0.5752	NPC217554
Remote Similarity	0.5749	NPC472111
Remote Similarity	0.5748	NPC21461
Remote Similarity	0.5747	NPC472434
Remote Similarity	0.5744	NPC174672
Remote Similarity	0.5743	NPC471506
Remote Similarity	0.5741	NPC195788
Remote Similarity	0.5741	NPC237901
Remote Similarity	0.5739	NPC48353
Remote Similarity	0.5739	NPC315957
Remote Similarity	0.5739	NPC202605
Remote Similarity	0.5739	NPC473180
Remote Similarity	0.5739	NPC329747
Remote Similarity	0.5739	NPC112206
Remote Similarity	0.5734	NPC162484
Remote Similarity	0.5734	NPC223427
Remote Similarity	0.5733	NPC476997
Remote Similarity	0.5733	NPC478082
Remote Similarity	0.5733	NPC477067
Remote Similarity	0.573	NPC470474
Remote Similarity	0.5729	NPC308906
Remote Similarity	0.5729	NPC166492
Remote Similarity	0.5729	NPC473362
Remote Similarity	0.5728	NPC469734
Remote Similarity	0.5724	NPC113369
Remote Similarity	0.5719	NPC266931
Remote Similarity	0.5719	NPC478074
Remote Similarity	0.5719	NPC469308
Remote Similarity	0.5714	NPC326363
Remote Similarity	0.5714	NPC476996
Remote Similarity	0.5714	NPC476998
Remote Similarity	0.5714	NPC469792
Remote Similarity	0.571	NPC323198
Remote Similarity	0.571	NPC323752

Drug Structure

NPD8422 OpenBabel08211713022D 64 71 0 0 0 0 0 0 0 0999 V2000 -10.8660 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0000 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 4.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 5.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 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 -10.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 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 -4.0000 3.4641 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 -10.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 1.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3090 4.4152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 O 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 -0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 45 1 0 0 0 0 2 45 1 0 0 0 0 3 5 1 0 0 0 0 3 31 2 0 0 0 0 4 6 2 0 0 0 0 4 31 1 0 0 0 0 5 34 2 0 0 0 0 6 34 1 0 0 0 0 7 9 2 0 0 0 0 7 35 1 0 0 0 0 8 10 2 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 40 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 2 0 0 0 0 12 32 1 0 0 0 0 13 21 1 0 0 0 0 13 30 1 0 0 0 0 14 22 1 0 0 0 0 14 30 1 0 0 0 0 15 45 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 52 1 0 0 0 0 21 59 1 0 0 0 0 22 59 1 0 0 0 0 23 32 2 0 0 0 0 23 36 1 0 0 0 0 24 35 2 0 0 0 0 24 42 1 0 0 0 0 25 37 2 0 0 0 0 25 41 1 0 0 0 0 26 39 1 0 0 0 0 26 45 1 0 0 0 0 27 30 1 0 0 0 0 27 48 1 0 0 0 0 28 36 2 0 0 0 0 28 49 1 0 0 0 0 29 33 1 0 0 0 0 29 51 1 0 0 0 0 31 39 1 0 0 0 0 32 43 1 0 0 0 0 33 39 2 0 0 0 0 34 46 1 0 0 0 0 35 52 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 38 42 2 0 0 0 0 38 44 1 0 0 0 0 40 41 2 0 0 0 0 40 48 1 0 0 0 0 41 53 1 0 0 0 0 42 60 1 0 0 0 0 43 47 2 0 0 0 0 43 49 1 0 0 0 0 44 50 2 3 0 0 0 44 54 1 0 0 0 0 48 62 1 0 0 0 0 49 63 1 0 0 0 0 50 61 1 0 0 0 0 53 55 2 0 0 0 0 53 56 2 0 0 0 0 54 64 1 0 0 0 0 57 61 2 0 0 0 0 58 61 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003532
DrugBank	DB11581
ChEMBL	CHEMBL3137309
IUPHAR/BPS	8318
PharmaGKB
KEGG Drug	D10679
PubChem CID	49846579
ChEBI	133021
CAS Number	1257044-40-8

Drug Properties

Molecular Weight	867.32
ALogP	-0.0887
MLogP	4.65
XLogP	9.146
HDA	10
HBD	3
Rotatable Bonds	18
TPSA	183.9
RO5 Violation	2