NPASS drugs

Drug Information

Drug ID:	NPD3973
Drug Name:	Ixazomib Citrate
Molecular Formula:	C20H23BCl2N2O9
Canonical SMILES:	CC(C[C@@H](B1OC(=O)C(O1)(CC(=O)O)CC(=O)O)N=C(CN=C(c1cc(Cl)ccc1Cl)O)O)C
Standard InCHI:	InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-19(32)20(34-21,7-16(27)28)8-17(29)30)25-15(26)9-24-18(31)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,31)(H,25,26)(H,27,28)(H,29,30)/t14-/m0/s1
Standard InCHIKey:	MBOMYENWWXQSNW-AWEZNQCLSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3973

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	113
0.1-0.2	797
0.2-0.3	3220
0.3-0.4	10248
0.4-0.5	14153
0.5-0.6	2291
0.6-0.7	68
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	0.6667	NPC106688
Remote Similarity	0.6629	NPC227778
Remote Similarity	0.65	NPC86678
Remote Similarity	0.648	NPC271958
Remote Similarity	0.648	NPC45112
Remote Similarity	0.648	NPC134413
Remote Similarity	0.648	NPC263507
Remote Similarity	0.6477	NPC49315
Remote Similarity	0.6471	NPC3371
Remote Similarity	0.6457	NPC151030
Remote Similarity	0.6457	NPC269383
Remote Similarity	0.6424	NPC476184
Remote Similarity	0.6424	NPC476281
Remote Similarity	0.6405	NPC476241
Remote Similarity	0.6405	NPC476260
Remote Similarity	0.6395	NPC471318
Remote Similarity	0.6364	NPC476179
Remote Similarity	0.6364	NPC4974
Remote Similarity	0.6364	NPC476125
Remote Similarity	0.6358	NPC80150
Remote Similarity	0.6358	NPC476183
Remote Similarity	0.6357	NPC318154
Remote Similarity	0.634	NPC476278
Remote Similarity	0.6306	NPC478147
Remote Similarity	0.6304	NPC33168
Remote Similarity	0.6275	NPC474862
Remote Similarity	0.6258	NPC47667
Remote Similarity	0.625	NPC478015
Remote Similarity	0.625	NPC478014
Remote Similarity	0.625	NPC478016
Remote Similarity	0.619	NPC163674
Remote Similarity	0.619	NPC227553
Remote Similarity	0.6174	NPC469509
Remote Similarity	0.6173	NPC6570
Remote Similarity	0.6149	NPC273814
Remote Similarity	0.6144	NPC190663
Remote Similarity	0.6139	NPC296712
Remote Similarity	0.6129	NPC475692
Remote Similarity	0.6125	NPC326966
Remote Similarity	0.6121	NPC91953
Remote Similarity	0.609	NPC475691
Remote Similarity	0.6084	NPC291426
Remote Similarity	0.6078	NPC319950
Remote Similarity	0.6076	NPC210950
Remote Similarity	0.6076	NPC199738
Remote Similarity	0.6071	NPC145113
Remote Similarity	0.6069	NPC191215
Remote Similarity	0.6069	NPC327481
Remote Similarity	0.6069	NPC274089
Remote Similarity	0.6065	NPC160493
Remote Similarity	0.6062	NPC39528
Remote Similarity	0.6061	NPC197921
Remote Similarity	0.6053	NPC169328
Remote Similarity	0.6042	NPC324786
Remote Similarity	0.604	NPC474584
Remote Similarity	0.6039	NPC45777
Remote Similarity	0.6039	NPC477061
Remote Similarity	0.6034	NPC212699
Remote Similarity	0.6034	NPC207675
Remote Similarity	0.6025	NPC48909
Remote Similarity	0.6024	NPC469360
Remote Similarity	0.6014	NPC265521
Remote Similarity	0.6013	NPC310467
Remote Similarity	0.6013	NPC237420
Remote Similarity	0.6013	NPC314992
Remote Similarity	0.6	NPC132771
Remote Similarity	0.6	NPC198747
Remote Similarity	0.6	NPC325651
Remote Similarity	0.5988	NPC244866
Remote Similarity	0.5986	NPC469511
Remote Similarity	0.5985	NPC258627
Remote Similarity	0.5978	NPC209463
Remote Similarity	0.5976	NPC311658
Remote Similarity	0.5976	NPC43755
Remote Similarity	0.5973	NPC329011
Remote Similarity	0.5972	NPC471310
Remote Similarity	0.5964	NPC469427
Remote Similarity	0.5964	NPC469426
Remote Similarity	0.5962	NPC27581
Remote Similarity	0.5962	NPC142577
Remote Similarity	0.596	NPC221870
Remote Similarity	0.5959	NPC473371
Remote Similarity	0.5952	NPC106183
Remote Similarity	0.5946	NPC216122
Remote Similarity	0.5939	NPC96730
Remote Similarity	0.5939	NPC473055
Remote Similarity	0.5939	NPC473052
Remote Similarity	0.593	NPC162104
Remote Similarity	0.5926	NPC45191
Remote Similarity	0.5924	NPC474283
Remote Similarity	0.5921	NPC235421
Remote Similarity	0.5921	NPC188010
Remote Similarity	0.5921	NPC317254
Remote Similarity	0.5921	NPC197470
Remote Similarity	0.5921	NPC210531
Remote Similarity	0.5912	NPC65310
Remote Similarity	0.5906	NPC339338
Remote Similarity	0.5906	NPC146097
Remote Similarity	0.5906	NPC227905
Remote Similarity	0.5904	NPC322526
Remote Similarity	0.5904	NPC471201
Remote Similarity	0.5903	NPC475978
Remote Similarity	0.5903	NPC474820
Remote Similarity	0.5894	NPC474544
Remote Similarity	0.5894	NPC1986
Remote Similarity	0.589	NPC211551
Remote Similarity	0.589	NPC328070
Remote Similarity	0.589	NPC474559
Remote Similarity	0.5882	NPC2265
Remote Similarity	0.5879	NPC68865
Remote Similarity	0.5874	NPC12730
Remote Similarity	0.5862	NPC471317
Remote Similarity	0.5858	NPC316008
Remote Similarity	0.5858	NPC313867
Remote Similarity	0.5854	NPC477680
Remote Similarity	0.5854	NPC76453
Remote Similarity	0.5843	NPC316906
Remote Similarity	0.5839	NPC71271
Remote Similarity	0.5839	NPC325441
Remote Similarity	0.5838	NPC185404
Remote Similarity	0.5833	NPC94487
Remote Similarity	0.5833	NPC61004
Remote Similarity	0.5828	NPC30390
Remote Similarity	0.5824	NPC314358
Remote Similarity	0.5823	NPC469927
Remote Similarity	0.5823	NPC35996
Remote Similarity	0.5823	NPC472415
Remote Similarity	0.5818	NPC279045
Remote Similarity	0.5818	NPC113325
Remote Similarity	0.5814	NPC476757
Remote Similarity	0.5808	NPC471283
Remote Similarity	0.5808	NPC255428
Remote Similarity	0.5806	NPC104514
Remote Similarity	0.5802	NPC69496
Remote Similarity	0.58	NPC313981
Remote Similarity	0.58	NPC474149
Remote Similarity	0.58	NPC319579
Remote Similarity	0.5799	NPC314388
Remote Similarity	0.5799	NPC315283
Remote Similarity	0.5796	NPC473050
Remote Similarity	0.5796	NPC473051
Remote Similarity	0.5792	NPC83241
Remote Similarity	0.5789	NPC225648
Remote Similarity	0.5789	NPC329761
Remote Similarity	0.5787	NPC476194
Remote Similarity	0.5787	NPC473367
Remote Similarity	0.5786	NPC138798
Remote Similarity	0.5786	NPC236981
Remote Similarity	0.5783	NPC6913
Remote Similarity	0.5776	NPC476353
Remote Similarity	0.5775	NPC25565
Remote Similarity	0.5774	NPC239770
Remote Similarity	0.5769	NPC283760
Remote Similarity	0.5767	NPC183722
Remote Similarity	0.5758	NPC228511
Remote Similarity	0.5756	NPC313414
Remote Similarity	0.5755	NPC172128
Remote Similarity	0.5753	NPC202613
Remote Similarity	0.5753	NPC164859
Remote Similarity	0.5752	NPC118202
Remote Similarity	0.5743	NPC231705
Remote Similarity	0.5742	NPC254088
Remote Similarity	0.5741	NPC469666
Remote Similarity	0.5735	NPC3210
Remote Similarity	0.5734	NPC477767
Remote Similarity	0.5734	NPC473501
Remote Similarity	0.5734	NPC475439
Remote Similarity	0.5733	NPC258056
Remote Similarity	0.5732	NPC42423
Remote Similarity	0.5732	NPC275538
Remote Similarity	0.5731	NPC262216
Remote Similarity	0.573	NPC95412
Remote Similarity	0.5714	NPC46098
Remote Similarity	0.5714	NPC113326
Remote Similarity	0.5714	NPC224610
Remote Similarity	0.5714	NPC88267
Remote Similarity	0.5714	NPC79608
Remote Similarity	0.5714	NPC194390
Remote Similarity	0.5714	NPC268841
Remote Similarity	0.5714	NPC307357
Remote Similarity	0.5707	NPC328494
Remote Similarity	0.5706	NPC59775
Remote Similarity	0.5706	NPC256162
Remote Similarity	0.5705	NPC142297
Remote Similarity	0.5698	NPC328824
Remote Similarity	0.5698	NPC114806
Remote Similarity	0.5697	NPC233910
Remote Similarity	0.5697	NPC245836
Remote Similarity	0.5697	NPC470392
Remote Similarity	0.5695	NPC323007
Remote Similarity	0.5694	NPC210529
Remote Similarity	0.5694	NPC175852
Remote Similarity	0.5694	NPC160548
Remote Similarity	0.5689	NPC471264
Remote Similarity	0.5689	NPC471265
Remote Similarity	0.5689	NPC127741
Remote Similarity	0.5689	NPC175870
Remote Similarity	0.5686	NPC309808
Remote Similarity	0.5682	NPC470902
Remote Similarity	0.5682	NPC39431

Drug Structure

NPD3973 OpenBabel08211704332D 38 39 0 0 1 0 0 0 0 0999 V2000 3.5116 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 0.0933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6456 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 0.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 -1.9067 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 0.0933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 1.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 1.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 2.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 1.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 1.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3052 -0.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -2.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 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 3.5116 3.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 2.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1143 -0.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 1.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 23 1 0 0 0 0 14 5 1 1 0 0 0 14 21 1 0 0 0 0 14 25 1 0 0 0 0 15 25 2 3 0 0 0 15 26 1 0 0 0 0 16 27 2 0 0 0 0 16 28 1 0 0 0 0 17 29 2 0 0 0 0 17 30 1 0 0 0 0 18 24 2 3 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 26 35 1 0 0 0 0 28 36 1 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	516.09
ALogP	0.6006
MLogP	2.12
XLogP	2.19
HDA	11
HBD	4
Rotatable Bonds	19
TPSA	175.31
RO5 Violation	2