NPASS drugs

Drug Information

Drug ID:	NPD1719
Drug Name:	Marizomib
Molecular Formula:	C15H20ClNO4
Canonical SMILES:	ClCC[C@H]1C(=N[C@@]2([C@@]1(C)OC2=O)[C@H]([C@H]1CCCC=C1)O)O
Standard InCHI:	InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1
Standard InCHIKey:	NGWSFRIPKNWYAO-SHTIJGAHSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1719

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	66
0.1-0.2	381
0.2-0.3	3158
0.3-0.4	15240
0.4-0.5	8328
0.5-0.6	3627
0.6-0.7	81
0.7-0.8	2
0.8-0.85	1
0.85-0.9	3
0.9-0.95	2
0.95-1	1

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	NPC12270
High Similarity	0.9223	NPC14537
High Similarity	0.9135	NPC473252
High Similarity	0.8738	NPC234542
High Similarity	0.8654	NPC473224
High Similarity	0.8544	NPC123141
Intermediate Similarity	0.8431	NPC226513
Intermediate Similarity	0.7863	NPC201968
Intermediate Similarity	0.7692	NPC50694
Remote Similarity	0.6803	NPC7797
Remote Similarity	0.6694	NPC474725
Remote Similarity	0.6667	NPC475800
Remote Similarity	0.6639	NPC46764
Remote Similarity	0.6615	NPC204639
Remote Similarity	0.6614	NPC323532
Remote Similarity	0.6612	NPC70235
Remote Similarity	0.6587	NPC216335
Remote Similarity	0.6583	NPC472615
Remote Similarity	0.6569	NPC230889
Remote Similarity	0.6549	NPC314500
Remote Similarity	0.6538	NPC16709
Remote Similarity	0.6504	NPC92829
Remote Similarity	0.65	NPC472616
Remote Similarity	0.65	NPC259476
Remote Similarity	0.6475	NPC168733
Remote Similarity	0.6471	NPC78189
Remote Similarity	0.6446	NPC271269
Remote Similarity	0.6429	NPC475712
Remote Similarity	0.6423	NPC473578
Remote Similarity	0.6417	NPC215988
Remote Similarity	0.6396	NPC475753
Remote Similarity	0.6372	NPC118193
Remote Similarity	0.6372	NPC256902
Remote Similarity	0.6364	NPC74035
Remote Similarity	0.6349	NPC122404
Remote Similarity	0.6341	NPC307903
Remote Similarity	0.6341	NPC140251
Remote Similarity	0.6341	NPC475150
Remote Similarity	0.6339	NPC475405
Remote Similarity	0.633	NPC474312
Remote Similarity	0.6311	NPC154601
Remote Similarity	0.6303	NPC233932
Remote Similarity	0.6299	NPC24462
Remote Similarity	0.629	NPC133729
Remote Similarity	0.6288	NPC280498
Remote Similarity	0.6281	NPC474563
Remote Similarity	0.627	NPC469865
Remote Similarity	0.626	NPC251330
Remote Similarity	0.625	NPC184461
Remote Similarity	0.625	NPC329869
Remote Similarity	0.6228	NPC159369
Remote Similarity	0.6228	NPC39290
Remote Similarity	0.6195	NPC86005
Remote Similarity	0.6186	NPC165332
Remote Similarity	0.6186	NPC180722
Remote Similarity	0.6186	NPC195645
Remote Similarity	0.6182	NPC47135
Remote Similarity	0.6179	NPC475918
Remote Similarity	0.6172	NPC471645
Remote Similarity	0.6154	NPC471121
Remote Similarity	0.6154	NPC471118
Remote Similarity	0.6148	NPC204556
Remote Similarity	0.6134	NPC475438
Remote Similarity	0.6111	NPC127578
Remote Similarity	0.6111	NPC113012
Remote Similarity	0.6111	NPC122926
Remote Similarity	0.6106	NPC258824
Remote Similarity	0.6103	NPC329919
Remote Similarity	0.6103	NPC477793
Remote Similarity	0.6087	NPC97577
Remote Similarity	0.6077	NPC471120
Remote Similarity	0.6077	NPC147707
Remote Similarity	0.6077	NPC471117
Remote Similarity	0.6071	NPC475732
Remote Similarity	0.6068	NPC472613
Remote Similarity	0.6053	NPC477959
Remote Similarity	0.6048	NPC166115
Remote Similarity	0.6032	NPC474891
Remote Similarity	0.6032	NPC329305
Remote Similarity	0.6031	NPC477555
Remote Similarity	0.6031	NPC9714
Remote Similarity	0.6017	NPC5418
Remote Similarity	0.6016	NPC261750
Remote Similarity	0.6016	NPC1111
Remote Similarity	0.6015	NPC469515
Remote Similarity	0.6015	NPC23963
Remote Similarity	0.6	NPC4834
Remote Similarity	0.6	NPC193386
Remote Similarity	0.6	NPC469494
Remote Similarity	0.6	NPC167380
Remote Similarity	0.5984	NPC474873
Remote Similarity	0.5984	NPC476290
Remote Similarity	0.5983	NPC36491
Remote Similarity	0.597	NPC80150
Remote Similarity	0.5966	NPC54905
Remote Similarity	0.5966	NPC314009
Remote Similarity	0.5963	NPC11796
Remote Similarity	0.5963	NPC218817
Remote Similarity	0.5962	NPC199557
Remote Similarity	0.5954	NPC316325
Remote Similarity	0.5954	NPC477553
Remote Similarity	0.594	NPC476815
Remote Similarity	0.5938	NPC29501
Remote Similarity	0.5935	NPC469598
Remote Similarity	0.5929	NPC295799
Remote Similarity	0.5926	NPC469514
Remote Similarity	0.592	NPC101106
Remote Similarity	0.592	NPC135216
Remote Similarity	0.5917	NPC475503
Remote Similarity	0.5917	NPC469369
Remote Similarity	0.5917	NPC469528
Remote Similarity	0.5917	NPC121857
Remote Similarity	0.5909	NPC113363
Remote Similarity	0.5897	NPC473448
Remote Similarity	0.5897	NPC313670
Remote Similarity	0.5893	NPC474252
Remote Similarity	0.5891	NPC268327
Remote Similarity	0.5891	NPC35069
Remote Similarity	0.5891	NPC258711
Remote Similarity	0.5891	NPC60432
Remote Similarity	0.5891	NPC295444
Remote Similarity	0.5891	NPC279383
Remote Similarity	0.5891	NPC476269
Remote Similarity	0.5891	NPC273215
Remote Similarity	0.5887	NPC76999
Remote Similarity	0.5887	NPC4620
Remote Similarity	0.5882	NPC473314
Remote Similarity	0.5878	NPC30196
Remote Similarity	0.5873	NPC199107
Remote Similarity	0.5873	NPC42590
Remote Similarity	0.5873	NPC232969
Remote Similarity	0.5872	NPC281296
Remote Similarity	0.5868	NPC245521
Remote Similarity	0.5857	NPC139585
Remote Similarity	0.5856	NPC103634
Remote Similarity	0.5855	NPC315809
Remote Similarity	0.5855	NPC314050
Remote Similarity	0.5854	NPC316250
Remote Similarity	0.5852	NPC273185
Remote Similarity	0.5847	NPC261607
Remote Similarity	0.5847	NPC111114
Remote Similarity	0.5847	NPC300312
Remote Similarity	0.5845	NPC75318
Remote Similarity	0.5841	NPC69469
Remote Similarity	0.584	NPC119329
Remote Similarity	0.584	NPC475676
Remote Similarity	0.584	NPC220964
Remote Similarity	0.5833	NPC60718
Remote Similarity	0.5833	NPC476190
Remote Similarity	0.5833	NPC188010
Remote Similarity	0.5833	NPC6531
Remote Similarity	0.5827	NPC287572
Remote Similarity	0.5827	NPC471636
Remote Similarity	0.5826	NPC477993
Remote Similarity	0.5826	NPC478112
Remote Similarity	0.5826	NPC116575
Remote Similarity	0.5826	NPC477994
Remote Similarity	0.5821	NPC310467
Remote Similarity	0.582	NPC474952
Remote Similarity	0.582	NPC152480
Remote Similarity	0.5818	NPC121200
Remote Similarity	0.5818	NPC469492
Remote Similarity	0.5816	NPC314361
Remote Similarity	0.5812	NPC52198
Remote Similarity	0.5812	NPC117405
Remote Similarity	0.5806	NPC474747
Remote Similarity	0.5806	NPC128501
Remote Similarity	0.5806	NPC477198
Remote Similarity	0.5804	NPC472430
Remote Similarity	0.5804	NPC145899
Remote Similarity	0.5804	NPC191711
Remote Similarity	0.5802	NPC476813
Remote Similarity	0.5802	NPC470540
Remote Similarity	0.5802	NPC476814
Remote Similarity	0.5798	NPC476049
Remote Similarity	0.5794	NPC167145
Remote Similarity	0.5794	NPC326024
Remote Similarity	0.5789	NPC201889
Remote Similarity	0.5789	NPC109603
Remote Similarity	0.5789	NPC474776
Remote Similarity	0.5789	NPC93688
Remote Similarity	0.5789	NPC106791
Remote Similarity	0.5785	NPC473859
Remote Similarity	0.5782	NPC475394
Remote Similarity	0.5782	NPC475584
Remote Similarity	0.5782	NPC475152
Remote Similarity	0.5781	NPC24389
Remote Similarity	0.5776	NPC472614
Remote Similarity	0.5772	NPC54705
Remote Similarity	0.5772	NPC474718
Remote Similarity	0.5769	NPC66108
Remote Similarity	0.5769	NPC95290
Remote Similarity	0.5769	NPC189338
Remote Similarity	0.5766	NPC477088
Remote Similarity	0.5766	NPC313333
Remote Similarity	0.5766	NPC314451
Remote Similarity	0.5766	NPC313342
Remote Similarity	0.5766	NPC475210
Remote Similarity	0.5766	NPC314512
Remote Similarity	0.5766	NPC469517

Drug Structure

NPD1719 OpenBabel08211701082D 23 25 0 0 1 0 0 0 0 0999 V2000 1.9975 0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3102 2.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3127 2.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8701 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8751 1.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 1.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0032 0.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 0.9698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9975 0.0707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5000 1.5388 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 1.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9543 0.9000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 -0.7579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 -0.6872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 3.0388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 1 0 0 0 10 12 1 0 0 0 0 10 14 1 6 0 0 0 11 18 1 1 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 1 0 0 0 14 21 1 0 0 0 0 15 11 1 1 0 0 0 15 17 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002396; DNCL003486
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11347535
ChEBI
CAS Number

Drug Properties

Molecular Weight	313.11
ALogP	-0.1056
MLogP	2.45
XLogP	2.326
HDA	5
HBD	2
Rotatable Bonds	8
TPSA	79.12
RO5 Violation	0