NPASS drugs

Drug Information

Drug ID:	NPD2876
Drug Name:	Ib-Meca
Molecular Formula:	C18H19IN6O4
Canonical SMILES:	CN=C([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1cccc(c1)I)O
Standard InCHI:	InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
Standard InCHIKey:	HUJXGQILHAUCCV-MOROJQBDSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2876

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	305
0.1-0.2	2439
0.2-0.3	13529
0.3-0.4	10102
0.4-0.5	2450
0.5-0.6	1747
0.6-0.7	283
0.7-0.8	31
0.8-0.85	3
0.85-0.9	1
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
High Similarity	0.88	NPC250178
Intermediate Similarity	0.8381	NPC160666
Intermediate Similarity	0.8178	NPC158055
Intermediate Similarity	0.8066	NPC107160
Intermediate Similarity	0.7788	NPC21461
Intermediate Similarity	0.776	NPC239737
Intermediate Similarity	0.7487	NPC313514
Intermediate Similarity	0.7459	NPC469975
Intermediate Similarity	0.7344	NPC168702
Intermediate Similarity	0.7344	NPC125659
Intermediate Similarity	0.7308	NPC189068
Intermediate Similarity	0.7268	NPC309832
Intermediate Similarity	0.7268	NPC219313
Intermediate Similarity	0.7253	NPC107374
Intermediate Similarity	0.7253	NPC21448
Intermediate Similarity	0.7253	NPC156461
Intermediate Similarity	0.7213	NPC164665
Intermediate Similarity	0.7174	NPC269827
Intermediate Similarity	0.7157	NPC317054
Intermediate Similarity	0.7151	NPC150853
Intermediate Similarity	0.7143	NPC150447
Intermediate Similarity	0.7143	NPC229974
Intermediate Similarity	0.7075	NPC103388
Intermediate Similarity	0.7074	NPC207633
Intermediate Similarity	0.7071	NPC313897
Intermediate Similarity	0.7037	NPC302778
Intermediate Similarity	0.7037	NPC212551
Intermediate Similarity	0.7033	NPC209525
Intermediate Similarity	0.7033	NPC317821
Intermediate Similarity	0.7033	NPC161659
Intermediate Similarity	0.7026	NPC33382
Intermediate Similarity	0.7021	NPC211025
Intermediate Similarity	0.7021	NPC185991
Intermediate Similarity	0.7021	NPC85689
Intermediate Similarity	0.7	NPC174802
Remote Similarity	0.6984	NPC321814
Remote Similarity	0.6984	NPC472816
Remote Similarity	0.6963	NPC224076
Remote Similarity	0.6957	NPC314152
Remote Similarity	0.695	NPC189261
Remote Similarity	0.6947	NPC130586
Remote Similarity	0.6947	NPC164952
Remote Similarity	0.6927	NPC226245
Remote Similarity	0.6923	NPC238945
Remote Similarity	0.6919	NPC222174
Remote Similarity	0.6885	NPC129756
Remote Similarity	0.6878	NPC62510
Remote Similarity	0.6862	NPC121222
Remote Similarity	0.6842	NPC161224
Remote Similarity	0.6839	NPC316618
Remote Similarity	0.6808	NPC474767
Remote Similarity	0.6804	NPC195140
Remote Similarity	0.6753	NPC93365
Remote Similarity	0.6753	NPC54320
Remote Similarity	0.6753	NPC311197
Remote Similarity	0.6753	NPC313754
Remote Similarity	0.6751	NPC323091
Remote Similarity	0.6739	NPC115595
Remote Similarity	0.6739	NPC69843
Remote Similarity	0.6737	NPC136349
Remote Similarity	0.6733	NPC326529
Remote Similarity	0.6719	NPC328479
Remote Similarity	0.6712	NPC71238
Remote Similarity	0.6701	NPC52238
Remote Similarity	0.67	NPC324198
Remote Similarity	0.67	NPC319100
Remote Similarity	0.6695	NPC223223
Remote Similarity	0.6667	NPC471603
Remote Similarity	0.6667	NPC130570
Remote Similarity	0.6652	NPC476492
Remote Similarity	0.6649	NPC33996
Remote Similarity	0.6622	NPC54981
Remote Similarity	0.6618	NPC472109
Remote Similarity	0.6618	NPC472110
Remote Similarity	0.6617	NPC290959
Remote Similarity	0.6617	NPC326082
Remote Similarity	0.6609	NPC89987
Remote Similarity	0.6582	NPC120070
Remote Similarity	0.6547	NPC320968
Remote Similarity	0.6541	NPC320818
Remote Similarity	0.654	NPC472289
Remote Similarity	0.6528	NPC149708
Remote Similarity	0.6522	NPC64216
Remote Similarity	0.6517	NPC261595
Remote Similarity	0.6517	NPC325906
Remote Similarity	0.6515	NPC138018
Remote Similarity	0.6514	NPC276373
Remote Similarity	0.6514	NPC54537
Remote Similarity	0.6512	NPC292361
Remote Similarity	0.6508	NPC74306
Remote Similarity	0.6508	NPC315642
Remote Similarity	0.65	NPC71079
Remote Similarity	0.6489	NPC282247
Remote Similarity	0.6486	NPC314957
Remote Similarity	0.6485	NPC324033
Remote Similarity	0.6485	NPC321458
Remote Similarity	0.6484	NPC5802
Remote Similarity	0.648	NPC472834
Remote Similarity	0.6476	NPC188387
Remote Similarity	0.6476	NPC163421
Remote Similarity	0.6473	NPC133261
Remote Similarity	0.6473	NPC242923
Remote Similarity	0.6468	NPC474217
Remote Similarity	0.6468	NPC324484
Remote Similarity	0.6456	NPC472122
Remote Similarity	0.6456	NPC24594
Remote Similarity	0.6455	NPC157821
Remote Similarity	0.6436	NPC85918
Remote Similarity	0.6434	NPC472067
Remote Similarity	0.6434	NPC472031
Remote Similarity	0.6434	NPC472066
Remote Similarity	0.6429	NPC24589
Remote Similarity	0.6422	NPC98371
Remote Similarity	0.6422	NPC313884
Remote Similarity	0.642	NPC472068
Remote Similarity	0.6416	NPC54744
Remote Similarity	0.6415	NPC78941
Remote Similarity	0.6415	NPC282458
Remote Similarity	0.6414	NPC476297
Remote Similarity	0.6414	NPC476219
Remote Similarity	0.6411	NPC314394
Remote Similarity	0.6404	NPC278366
Remote Similarity	0.6404	NPC127730
Remote Similarity	0.639	NPC171393
Remote Similarity	0.639	NPC295452
Remote Similarity	0.639	NPC39092
Remote Similarity	0.6388	NPC50511
Remote Similarity	0.6386	NPC78375
Remote Similarity	0.6386	NPC469813
Remote Similarity	0.6386	NPC476446
Remote Similarity	0.6381	NPC472108
Remote Similarity	0.6381	NPC139291
Remote Similarity	0.6378	NPC282531
Remote Similarity	0.6364	NPC477805
Remote Similarity	0.6364	NPC469308
Remote Similarity	0.6364	NPC477806
Remote Similarity	0.6364	NPC477796
Remote Similarity	0.6364	NPC187827
Remote Similarity	0.6364	NPC471506
Remote Similarity	0.6364	NPC472105
Remote Similarity	0.6364	NPC473585
Remote Similarity	0.6364	NPC477795
Remote Similarity	0.636	NPC177996
Remote Similarity	0.636	NPC147983
Remote Similarity	0.6348	NPC308906
Remote Similarity	0.6337	NPC470203
Remote Similarity	0.6327	NPC114209
Remote Similarity	0.6311	NPC470498
Remote Similarity	0.6303	NPC48938
Remote Similarity	0.6293	NPC319456
Remote Similarity	0.6287	NPC470204
Remote Similarity	0.6277	NPC61198
Remote Similarity	0.6267	NPC116555
Remote Similarity	0.6263	NPC296437
Remote Similarity	0.6261	NPC155143
Remote Similarity	0.6261	NPC267811
Remote Similarity	0.6261	NPC193761
Remote Similarity	0.6261	NPC476874
Remote Similarity	0.626	NPC471564
Remote Similarity	0.6256	NPC233936
Remote Similarity	0.6244	NPC15102
Remote Similarity	0.6244	NPC265111
Remote Similarity	0.624	NPC472207
Remote Similarity	0.6239	NPC478158
Remote Similarity	0.6238	NPC300238
Remote Similarity	0.6238	NPC141377
Remote Similarity	0.6234	NPC281049
Remote Similarity	0.6233	NPC230805
Remote Similarity	0.6227	NPC470499
Remote Similarity	0.6225	NPC314882
Remote Similarity	0.6225	NPC40779
Remote Similarity	0.6223	NPC262926
Remote Similarity	0.6218	NPC475859
Remote Similarity	0.6218	NPC475969
Remote Similarity	0.6218	NPC474877
Remote Similarity	0.6216	NPC475506
Remote Similarity	0.6212	NPC321052
Remote Similarity	0.6211	NPC5145
Remote Similarity	0.6199	NPC100321
Remote Similarity	0.619	NPC326575
Remote Similarity	0.619	NPC477114
Remote Similarity	0.6186	NPC89147
Remote Similarity	0.6186	NPC476521
Remote Similarity	0.6186	NPC274384
Remote Similarity	0.6185	NPC476493
Remote Similarity	0.6184	NPC164664
Remote Similarity	0.6179	NPC477891
Remote Similarity	0.6176	NPC470729
Remote Similarity	0.6176	NPC477176
Remote Similarity	0.6176	NPC225018
Remote Similarity	0.6176	NPC477175
Remote Similarity	0.6176	NPC470730
Remote Similarity	0.6171	NPC470497
Remote Similarity	0.6167	NPC63279
Remote Similarity	0.6167	NPC162860
Remote Similarity	0.6166	NPC476528
Remote Similarity	0.6166	NPC476433
Remote Similarity	0.6165	NPC49217
Remote Similarity	0.6154	NPC476686
Remote Similarity	0.6154	NPC473640

Drug Structure

NPD2876 OpenBabel08211702562D 33 36 0 0 1 0 0 0 0 0999 V2000 -2.9508 0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 -2.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 -2.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4582 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4582 -2.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 1.0827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3364 1.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8601 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3242 -2.5477 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 -0.4307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 0.9523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 -0.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 -0.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 1.9305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 1.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 1.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 2.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 -1.5897 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 4.7261 1.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 3.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0238 -2.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 7 22 2 0 0 0 0 7 23 1 0 0 0 0 8 24 2 0 0 0 0 8 25 1 0 0 0 0 10 19 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 1 0 0 0 13 18 1 0 0 0 0 13 27 1 1 0 0 0 14 17 1 6 0 0 0 14 29 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 16 25 1 0 0 0 0 17 20 2 3 0 0 0 17 28 1 0 0 0 0 18 25 1 6 0 0 0 18 29 1 0 0 0 0 21 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000764
DrugBank	DB05511
ChEMBL	CHEMBL119709
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	123683
ChEBI	73286
CAS Number	152918-18-8

Drug Properties

Molecular Weight	510.05
ALogP	-0.4915
MLogP	2.23
XLogP	2.021
HDA	10
HBD	4
Rotatable Bonds	10
TPSA	137.91
RO5 Violation	0