NPASS drugs

Drug Information

Drug ID:	NPD1359
Drug Name:	Ixazomib
Molecular Formula:	C14H19BCl2N2O4
Canonical SMILES:	OB([C@@H](N=C(CN=C(c1cc(Cl)ccc1Cl)O)O)CC(C)C)O
Standard InCHI:	InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1
Standard InCHIKey:	MXAYKZJJDUDWDS-LBPRGKRZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1359

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	104
0.1-0.2	1339
0.2-0.3	7143
0.3-0.4	11049
0.4-0.5	9616
0.5-0.6	1471
0.6-0.7	160
0.7-0.8	8
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	0.7611	NPC33168
Intermediate Similarity	0.7431	NPC198747
Intermediate Similarity	0.7411	NPC265521
Intermediate Similarity	0.7217	NPC3371
Intermediate Similarity	0.7143	NPC471310
Intermediate Similarity	0.7059	NPC318154
Intermediate Similarity	0.7025	NPC211551
Intermediate Similarity	0.7025	NPC474559
Remote Similarity	0.693	NPC172128
Remote Similarity	0.6923	NPC25565
Remote Similarity	0.6875	NPC317254
Remote Similarity	0.6864	NPC475439
Remote Similarity	0.6864	NPC473501
Remote Similarity	0.6838	NPC303045
Remote Similarity	0.6838	NPC161972
Remote Similarity	0.6797	NPC118202
Remote Similarity	0.6757	NPC146703
Remote Similarity	0.6746	NPC474149
Remote Similarity	0.6694	NPC231705
Remote Similarity	0.6667	NPC471318
Remote Similarity	0.6667	NPC14326
Remote Similarity	0.6667	NPC283760
Remote Similarity	0.6667	NPC258056
Remote Similarity	0.664	NPC142297
Remote Similarity	0.6638	NPC258627
Remote Similarity	0.6637	NPC3210
Remote Similarity	0.6609	NPC12429
Remote Similarity	0.6589	NPC1986
Remote Similarity	0.6589	NPC474544
Remote Similarity	0.6587	NPC153690
Remote Similarity	0.6585	NPC178902
Remote Similarity	0.6581	NPC226438
Remote Similarity	0.6562	NPC227553
Remote Similarity	0.6562	NPC163674
Remote Similarity	0.6555	NPC58674
Remote Similarity	0.6552	NPC470877
Remote Similarity	0.6532	NPC88267
Remote Similarity	0.6532	NPC194390
Remote Similarity	0.6532	NPC224610
Remote Similarity	0.6532	NPC113326
Remote Similarity	0.6522	NPC471638
Remote Similarity	0.6515	NPC38458
Remote Similarity	0.6515	NPC311737
Remote Similarity	0.6496	NPC74936
Remote Similarity	0.6496	NPC78041
Remote Similarity	0.6496	NPC209764
Remote Similarity	0.6496	NPC4974
Remote Similarity	0.6496	NPC141139
Remote Similarity	0.6496	NPC159178
Remote Similarity	0.6496	NPC471307
Remote Similarity	0.6496	NPC121872
Remote Similarity	0.6466	NPC325441
Remote Similarity	0.6457	NPC96224
Remote Similarity	0.6457	NPC24101
Remote Similarity	0.6446	NPC311242
Remote Similarity	0.6439	NPC82963
Remote Similarity	0.6423	NPC228400
Remote Similarity	0.6423	NPC214200
Remote Similarity	0.6397	NPC474862
Remote Similarity	0.6379	NPC473031
Remote Similarity	0.637	NPC476183
Remote Similarity	0.6339	NPC192623
Remote Similarity	0.6333	NPC471309
Remote Similarity	0.6324	NPC476184
Remote Similarity	0.6324	NPC476281
Remote Similarity	0.632	NPC291426
Remote Similarity	0.6308	NPC166837
Remote Similarity	0.6303	NPC245259
Remote Similarity	0.6299	NPC327481
Remote Similarity	0.6296	NPC43275
Remote Similarity	0.6293	NPC203076
Remote Similarity	0.629	NPC469457
Remote Similarity	0.6281	NPC20142
Remote Similarity	0.6281	NPC215351
Remote Similarity	0.6277	NPC109151
Remote Similarity	0.627	NPC324786
Remote Similarity	0.626	NPC290515
Remote Similarity	0.626	NPC107619
Remote Similarity	0.626	NPC226096
Remote Similarity	0.626	NPC303611
Remote Similarity	0.626	NPC108606
Remote Similarity	0.626	NPC164514
Remote Similarity	0.624	NPC327226
Remote Similarity	0.6232	NPC476278
Remote Similarity	0.6218	NPC316108
Remote Similarity	0.6204	NPC273830
Remote Similarity	0.6204	NPC324702
Remote Similarity	0.6196	NPC49315
Remote Similarity	0.6187	NPC476260
Remote Similarity	0.6187	NPC476241
Remote Similarity	0.6176	NPC319950
Remote Similarity	0.6176	NPC268572
Remote Similarity	0.6173	NPC269383
Remote Similarity	0.6173	NPC151030
Remote Similarity	0.617	NPC199738
Remote Similarity	0.617	NPC210950
Remote Similarity	0.6165	NPC142599
Remote Similarity	0.6154	NPC216122
Remote Similarity	0.6154	NPC474211
Remote Similarity	0.6149	NPC106688
Remote Similarity	0.6143	NPC476179
Remote Similarity	0.6143	NPC476125
Remote Similarity	0.6142	NPC147000
Remote Similarity	0.6142	NPC150254
Remote Similarity	0.6142	NPC226778
Remote Similarity	0.6142	NPC304761
Remote Similarity	0.614	NPC133050
Remote Similarity	0.6136	NPC273814
Remote Similarity	0.6136	NPC474584
Remote Similarity	0.6131	NPC317564
Remote Similarity	0.6131	NPC190663
Remote Similarity	0.6129	NPC315921
Remote Similarity	0.6127	NPC477839
Remote Similarity	0.6127	NPC296712
Remote Similarity	0.6121	NPC304538
Remote Similarity	0.6119	NPC37302
Remote Similarity	0.6111	NPC48909
Remote Similarity	0.6111	NPC326966
Remote Similarity	0.6103	NPC122009
Remote Similarity	0.6103	NPC5932
Remote Similarity	0.6099	NPC29477
Remote Similarity	0.609	NPC91452
Remote Similarity	0.6087	NPC284078
Remote Similarity	0.6087	NPC86966
Remote Similarity	0.6087	NPC103326
Remote Similarity	0.6087	NPC99394
Remote Similarity	0.6087	NPC329319
Remote Similarity	0.6087	NPC87299
Remote Similarity	0.6084	NPC478147
Remote Similarity	0.608	NPC12730
Remote Similarity	0.6077	NPC146096
Remote Similarity	0.6071	NPC66655
Remote Similarity	0.6069	NPC471953
Remote Similarity	0.6068	NPC474354
Remote Similarity	0.6063	NPC471317
Remote Similarity	0.6061	NPC227778
Remote Similarity	0.6047	NPC274089
Remote Similarity	0.6047	NPC191215
Remote Similarity	0.6043	NPC42644
Remote Similarity	0.6043	NPC27581
Remote Similarity	0.6043	NPC160493
Remote Similarity	0.6034	NPC172984
Remote Similarity	0.6032	NPC155847
Remote Similarity	0.6032	NPC328793
Remote Similarity	0.6032	NPC289381
Remote Similarity	0.6031	NPC65855
Remote Similarity	0.6031	NPC292758
Remote Similarity	0.6029	NPC283468
Remote Similarity	0.6028	NPC62101
Remote Similarity	0.6028	NPC474479
Remote Similarity	0.6028	NPC95733
Remote Similarity	0.6027	NPC132847
Remote Similarity	0.6017	NPC93843
Remote Similarity	0.6014	NPC316906
Remote Similarity	0.6014	NPC289330
Remote Similarity	0.6014	NPC112823
Remote Similarity	0.6014	NPC471308
Remote Similarity	0.6014	NPC80150
Remote Similarity	0.6014	NPC17388
Remote Similarity	0.6014	NPC469666
Remote Similarity	0.6014	NPC53596
Remote Similarity	0.6014	NPC160120
Remote Similarity	0.6012	NPC208280
Remote Similarity	0.6	NPC117180
Remote Similarity	0.6	NPC1793
Remote Similarity	0.6	NPC244403
Remote Similarity	0.6	NPC37584
Remote Similarity	0.6	NPC303370
Remote Similarity	0.5985	NPC313981
Remote Similarity	0.5983	NPC168855
Remote Similarity	0.5972	NPC325651
Remote Similarity	0.5971	NPC473050
Remote Similarity	0.5971	NPC473051
Remote Similarity	0.5966	NPC211237
Remote Similarity	0.5959	NPC244866
Remote Similarity	0.5959	NPC3202
Remote Similarity	0.5957	NPC211218
Remote Similarity	0.5956	NPC258992
Remote Similarity	0.5956	NPC2265
Remote Similarity	0.5956	NPC470544
Remote Similarity	0.5946	NPC6570
Remote Similarity	0.5946	NPC159589
Remote Similarity	0.5941	NPC86678
Remote Similarity	0.594	NPC329011
Remote Similarity	0.5938	NPC202613
Remote Similarity	0.5938	NPC164859
Remote Similarity	0.5929	NPC142577
Remote Similarity	0.5917	NPC262393
Remote Similarity	0.5917	NPC134413
Remote Similarity	0.5917	NPC263507
Remote Similarity	0.5917	NPC45112
Remote Similarity	0.5917	NPC271958
Remote Similarity	0.5913	NPC328178
Remote Similarity	0.5912	NPC470545
Remote Similarity	0.5912	NPC254088
Remote Similarity	0.5912	NPC169328
Remote Similarity	0.5909	NPC316052
Remote Similarity	0.5903	NPC186898
Remote Similarity	0.5899	NPC263835
Remote Similarity	0.589	NPC476685

Drug Structure

NPD1359 OpenBabel08211700192D 27 27 0 0 1 0 0 0 0 0999 V2000 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 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 -0.8660 0.5000 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 0.8660 1.5000 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 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 C 0 0 1 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 N 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 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 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 2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 12 5 1 6 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 19 2 3 0 0 0 13 20 1 0 0 0 0 14 18 2 3 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002314
DrugBank	DB09570
ChEMBL	CHEMBL2141296
IUPHAR/BPS	8450
PharmaGKB
KEGG Drug	D10130
PubChem CID	25183872
ChEBI	90942
CAS Number	1072833-77-2

Drug Properties

Molecular Weight	360.08
ALogP	0.6201
MLogP	2.01
XLogP	2.599
HDA	6
HBD	4
Rotatable Bonds	15
TPSA	105.64
RO5 Violation	0