NPASS drugs

Drug Information

Drug ID:	NPD7486
Drug Name:	INX-189
Molecular Formula:	C30H39N6O9P
Canonical SMILES:	COc1nc(=N)[nH]c2c1ncn2[C@@H]1O[C@@H]([C@H]([C@@]1(C)O)O)COP(=O)(Oc1cccc2c1cccc2)N[C@H](C(=O)OCC(C)(C)C)C
Standard InCHI:	InChI=1S/C30H39N6O9P/c1-17(26(38)42-15-29(2,3)4)35-46(40,45-20-13-9-11-18-10-7-8-12-19(18)20)43-14-21-23(37)30(5,39)27(44-21)36-16-32-22-24(36)33-28(31)34-25(22)41-6/h7-13,16-17,21,23,27,37,39H,14-15H2,1-6H3,(H,35,40)(H2,31,33,34)/t17-,21+,23+,27+,30+,46?/m0/s1
Standard InCHIKey:	YFXGICNMLCGLHJ-RSKRLRQZSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7486

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	296
0.1-0.2	1565
0.2-0.3	7370
0.3-0.4	7381
0.4-0.5	11805
0.5-0.6	2336
0.6-0.7	131
0.7-0.8	6
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	0.7647	NPC160666
Intermediate Similarity	0.7373	NPC250178
Intermediate Similarity	0.7072	NPC478010
Intermediate Similarity	0.7056	NPC158055
Intermediate Similarity	0.7043	NPC314882
Intermediate Similarity	0.7	NPC478006
Remote Similarity	0.6992	NPC237978
Remote Similarity	0.6976	NPC328924
Remote Similarity	0.697	NPC315467
Remote Similarity	0.6951	NPC323244
Remote Similarity	0.6943	NPC478009
Remote Similarity	0.694	NPC478012
Remote Similarity	0.6935	NPC21461
Remote Similarity	0.687	NPC35761
Remote Similarity	0.6868	NPC314056
Remote Similarity	0.6857	NPC46970
Remote Similarity	0.6815	NPC478011
Remote Similarity	0.6806	NPC150447
Remote Similarity	0.6803	NPC308906
Remote Similarity	0.6797	NPC477806
Remote Similarity	0.6797	NPC477796
Remote Similarity	0.6797	NPC477805
Remote Similarity	0.6797	NPC477795
Remote Similarity	0.6791	NPC478013
Remote Similarity	0.679	NPC314176
Remote Similarity	0.6786	NPC223223
Remote Similarity	0.6735	NPC136924
Remote Similarity	0.6722	NPC242923
Remote Similarity	0.6695	NPC54537
Remote Similarity	0.6694	NPC467439
Remote Similarity	0.6693	NPC171393
Remote Similarity	0.6693	NPC295452
Remote Similarity	0.668	NPC107160
Remote Similarity	0.668	NPC17305
Remote Similarity	0.6655	NPC477633
Remote Similarity	0.6653	NPC12100
Remote Similarity	0.6653	NPC238945
Remote Similarity	0.6652	NPC280638
Remote Similarity	0.66	NPC125597
Remote Similarity	0.659	NPC472068
Remote Similarity	0.651	NPC89987
Remote Similarity	0.6486	NPC477634
Remote Similarity	0.6482	NPC187145
Remote Similarity	0.648	NPC473317
Remote Similarity	0.6477	NPC472066
Remote Similarity	0.6477	NPC472067
Remote Similarity	0.6477	NPC472031
Remote Similarity	0.6473	NPC28945
Remote Similarity	0.6417	NPC244536
Remote Similarity	0.637	NPC74619
Remote Similarity	0.637	NPC472436
Remote Similarity	0.6357	NPC220852
Remote Similarity	0.6346	NPC285343
Remote Similarity	0.6326	NPC472434
Remote Similarity	0.6324	NPC478008
Remote Similarity	0.6293	NPC179896
Remote Similarity	0.6293	NPC323752
Remote Similarity	0.626	NPC71238
Remote Similarity	0.626	NPC478005
Remote Similarity	0.626	NPC30540
Remote Similarity	0.6259	NPC472435
Remote Similarity	0.625	NPC319232
Remote Similarity	0.625	NPC24370
Remote Similarity	0.6245	NPC478007
Remote Similarity	0.6236	NPC471614
Remote Similarity	0.6235	NPC130570
Remote Similarity	0.6186	NPC94862
Remote Similarity	0.6185	NPC54981
Remote Similarity	0.6178	NPC115595
Remote Similarity	0.6172	NPC64216
Remote Similarity	0.6171	NPC477635
Remote Similarity	0.6171	NPC477630
Remote Similarity	0.6163	NPC110151
Remote Similarity	0.616	NPC476995
Remote Similarity	0.6157	NPC477552
Remote Similarity	0.6157	NPC471891
Remote Similarity	0.6157	NPC477550
Remote Similarity	0.6154	NPC476999
Remote Similarity	0.6154	NPC469975
Remote Similarity	0.6145	NPC113369
Remote Similarity	0.6145	NPC208898
Remote Similarity	0.6145	NPC5145
Remote Similarity	0.6135	NPC54744
Remote Similarity	0.6128	NPC39092
Remote Similarity	0.6122	NPC272549
Remote Similarity	0.6115	NPC326363
Remote Similarity	0.6115	NPC69843
Remote Similarity	0.6111	NPC313640
Remote Similarity	0.6107	NPC477551
Remote Similarity	0.6102	NPC469594
Remote Similarity	0.6096	NPC471603
Remote Similarity	0.609	NPC81175
Remote Similarity	0.6089	NPC473800
Remote Similarity	0.6078	NPC315804
Remote Similarity	0.6078	NPC313804
Remote Similarity	0.6074	NPC300139
Remote Similarity	0.6074	NPC233431
Remote Similarity	0.6069	NPC469554
Remote Similarity	0.6061	NPC313720
Remote Similarity	0.6061	NPC17160
Remote Similarity	0.6057	NPC193761
Remote Similarity	0.6057	NPC476874
Remote Similarity	0.6056	NPC237901
Remote Similarity	0.6056	NPC195788
Remote Similarity	0.6056	NPC320968
Remote Similarity	0.6054	NPC476996
Remote Similarity	0.6054	NPC476998
Remote Similarity	0.6052	NPC51854
Remote Similarity	0.6052	NPC26543
Remote Similarity	0.605	NPC313514
Remote Similarity	0.6047	NPC478157
Remote Similarity	0.604	NPC469589
Remote Similarity	0.6038	NPC15801
Remote Similarity	0.6038	NPC470126
Remote Similarity	0.6034	NPC471165
Remote Similarity	0.6033	NPC477632
Remote Similarity	0.6033	NPC477638
Remote Similarity	0.6032	NPC103388
Remote Similarity	0.603	NPC99891
Remote Similarity	0.6023	NPC313884
Remote Similarity	0.6023	NPC98371
Remote Similarity	0.6023	NPC325976
Remote Similarity	0.6015	NPC9729
Remote Similarity	0.6015	NPC476997
Remote Similarity	0.6015	NPC82472
Remote Similarity	0.6015	NPC476994
Remote Similarity	0.6014	NPC129897
Remote Similarity	0.6014	NPC45048
Remote Similarity	0.6009	NPC64705
Remote Similarity	0.6009	NPC232408
Remote Similarity	0.6008	NPC469592
Remote Similarity	0.6008	NPC54803
Remote Similarity	0.6008	NPC321592
Remote Similarity	0.6008	NPC471080
Remote Similarity	0.6	NPC280022
Remote Similarity	0.6	NPC240130
Remote Similarity	0.6	NPC61332
Remote Similarity	0.5992	NPC223409
Remote Similarity	0.5992	NPC95240
Remote Similarity	0.5992	NPC132642
Remote Similarity	0.5992	NPC322135
Remote Similarity	0.5992	NPC302715
Remote Similarity	0.5991	NPC251233
Remote Similarity	0.5991	NPC211820
Remote Similarity	0.5985	NPC323198
Remote Similarity	0.5985	NPC329982
Remote Similarity	0.5984	NPC472111
Remote Similarity	0.5979	NPC279589
Remote Similarity	0.5978	NPC63109
Remote Similarity	0.5977	NPC281049
Remote Similarity	0.5976	NPC478158
Remote Similarity	0.5972	NPC260909
Remote Similarity	0.5971	NPC56271
Remote Similarity	0.597	NPC300114
Remote Similarity	0.5969	NPC310118
Remote Similarity	0.5968	NPC26679
Remote Similarity	0.5966	NPC101676
Remote Similarity	0.5963	NPC274384
Remote Similarity	0.5963	NPC89147
Remote Similarity	0.5963	NPC284141
Remote Similarity	0.5963	NPC177169
Remote Similarity	0.5963	NPC317746
Remote Similarity	0.5955	NPC470785
Remote Similarity	0.5954	NPC100547
Remote Similarity	0.5954	NPC253580
Remote Similarity	0.5954	NPC314954
Remote Similarity	0.5945	NPC151781
Remote Similarity	0.5945	NPC74562
Remote Similarity	0.5945	NPC316181
Remote Similarity	0.5944	NPC470500
Remote Similarity	0.594	NPC295228
Remote Similarity	0.5938	NPC471197
Remote Similarity	0.5938	NPC314552
Remote Similarity	0.5938	NPC312645
Remote Similarity	0.5935	NPC41982
Remote Similarity	0.593	NPC472099
Remote Similarity	0.593	NPC321939
Remote Similarity	0.5926	NPC316224
Remote Similarity	0.592	NPC472286
Remote Similarity	0.592	NPC472287
Remote Similarity	0.5918	NPC184680
Remote Similarity	0.5917	NPC144474
Remote Similarity	0.5917	NPC133782
Remote Similarity	0.5917	NPC527
Remote Similarity	0.5917	NPC318590
Remote Similarity	0.5916	NPC261251
Remote Similarity	0.5916	NPC124920
Remote Similarity	0.5916	NPC34580
Remote Similarity	0.5916	NPC304307
Remote Similarity	0.5916	NPC6215
Remote Similarity	0.5916	NPC186351
Remote Similarity	0.5916	NPC476492
Remote Similarity	0.5916	NPC118559
Remote Similarity	0.5914	NPC471198
Remote Similarity	0.5912	NPC67401
Remote Similarity	0.5912	NPC133609
Remote Similarity	0.5909	NPC14288
Remote Similarity	0.5907	NPC473404
Remote Similarity	0.5906	NPC75634
Remote Similarity	0.5906	NPC472098

Drug Structure

NPD7486 OpenBabel08211712022D 51 55 0 0 1 0 0 0 0 0999 V2000 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0334 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1658 -3.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 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 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7989 0.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 2.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7989 -1.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8479 -1.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0068 -2.5089 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 4.0388 0.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3126 -2.8690 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 4.0388 1.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5695 -3.5382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3867 -0.7218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1047 -1.8909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 -3.1781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -0.2218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 2.6261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 2.2796 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 6.9579 -2.8179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 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 3.0878 0.0570 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 0.0000 0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.7774 -4.5163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 -1.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 3.3692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4401 2.3841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 6 41 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 2 0 0 0 0 14 43 1 0 0 0 0 15 29 1 0 0 0 0 15 42 1 0 0 0 0 16 32 2 0 0 0 0 16 36 1 0 0 0 0 17 1 1 1 0 0 0 17 26 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 45 1 0 0 0 0 21 14 1 6 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 22 32 1 0 0 0 0 23 30 1 1 0 0 0 23 37 1 0 0 0 0 24 33 1 0 0 0 0 24 36 1 0 0 0 0 25 34 2 0 0 0 0 25 41 1 0 0 0 0 26 38 2 0 0 0 0 26 42 1 0 0 0 0 27 30 1 6 0 0 0 27 36 1 0 0 0 0 27 44 1 0 0 0 0 28 31 2 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 30 5 1 6 0 0 0 30 39 1 0 0 0 0 31 47 1 0 0 0 0 33 48 1 0 0 0 0 35 46 1 0 0 0 0 35 49 1 0 0 0 0 37 50 1 0 0 0 0 39 51 1 0 0 0 0 40 46 2 0 0 0 0 43 46 1 0 0 0 0 45 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011725
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	658.25
ALogP	-0.5704
MLogP	3
XLogP	4.189
HDA	14
HBD	5
Rotatable Bonds	21
TPSA	208.65
RO5 Violation	2