NPASS drugs

Drug Information

Drug ID:	NPD2824
Drug Name:	Cf102
Molecular Formula:	C18H18ClIN6O4
Canonical SMILES:	CN=C([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2NCc1cccc(c1)I)O
Standard InCHI:	InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
Standard InCHIKey:	IPSYPUKKXMNCNQ-PFHKOEEOSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2824

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	304
0.1-0.2	2578
0.2-0.3	13956
0.3-0.4	9619
0.4-0.5	2454
0.5-0.6	1705
0.6-0.7	247
0.7-0.8	24
0.8-0.85	2
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	0.8713	NPC250178
Intermediate Similarity	0.8302	NPC160666
Intermediate Similarity	0.8102	NPC158055
Intermediate Similarity	0.7991	NPC107160
Intermediate Similarity	0.7717	NPC21461
Intermediate Similarity	0.7676	NPC239737
Intermediate Similarity	0.7413	NPC313514
Intermediate Similarity	0.738	NPC469975
Intermediate Similarity	0.7283	NPC269827
Intermediate Similarity	0.7268	NPC125659
Intermediate Similarity	0.7268	NPC168702
Intermediate Similarity	0.7228	NPC189068
Intermediate Similarity	0.7189	NPC309832
Intermediate Similarity	0.7189	NPC219313
Intermediate Similarity	0.7174	NPC156461
Intermediate Similarity	0.7174	NPC21448
Intermediate Similarity	0.7174	NPC107374
Intermediate Similarity	0.7135	NPC164665
Intermediate Similarity	0.7085	NPC317054
Intermediate Similarity	0.7083	NPC150447
Intermediate Similarity	0.7074	NPC150853
Intermediate Similarity	0.7068	NPC224076
Intermediate Similarity	0.7065	NPC229974
Intermediate Similarity	0.7065	NPC314152
Intermediate Similarity	0.7009	NPC103388
Intermediate Similarity	0.7	NPC207633
Intermediate Similarity	0.7	NPC313897
Remote Similarity	0.6963	NPC212551
Remote Similarity	0.6963	NPC302778
Remote Similarity	0.6957	NPC209525
Remote Similarity	0.6957	NPC317821
Remote Similarity	0.6957	NPC161659
Remote Similarity	0.6954	NPC33382
Remote Similarity	0.6947	NPC185991
Remote Similarity	0.6947	NPC85689
Remote Similarity	0.6947	NPC211025
Remote Similarity	0.6927	NPC174802
Remote Similarity	0.6911	NPC472816
Remote Similarity	0.6911	NPC321814
Remote Similarity	0.6881	NPC189261
Remote Similarity	0.6875	NPC164952
Remote Similarity	0.6875	NPC130586
Remote Similarity	0.6861	NPC238945
Remote Similarity	0.6856	NPC226245
Remote Similarity	0.685	NPC222174
Remote Similarity	0.6812	NPC62510
Remote Similarity	0.6811	NPC129756
Remote Similarity	0.6789	NPC121222
Remote Similarity	0.6771	NPC161224
Remote Similarity	0.6769	NPC316618
Remote Similarity	0.6744	NPC474767
Remote Similarity	0.6735	NPC195140
Remote Similarity	0.6684	NPC313754
Remote Similarity	0.6684	NPC54320
Remote Similarity	0.6684	NPC93365
Remote Similarity	0.6684	NPC311197
Remote Similarity	0.6683	NPC323091
Remote Similarity	0.6681	NPC115595
Remote Similarity	0.6681	NPC69843
Remote Similarity	0.6667	NPC136349
Remote Similarity	0.6667	NPC326529
Remote Similarity	0.6652	NPC71238
Remote Similarity	0.6649	NPC328479
Remote Similarity	0.6638	NPC223223
Remote Similarity	0.6634	NPC319100
Remote Similarity	0.6634	NPC324198
Remote Similarity	0.6633	NPC52238
Remote Similarity	0.6609	NPC130570
Remote Similarity	0.6607	NPC471603
Remote Similarity	0.6595	NPC476492
Remote Similarity	0.6578	NPC33996
Remote Similarity	0.6562	NPC54981
Remote Similarity	0.6555	NPC472109
Remote Similarity	0.6555	NPC472110
Remote Similarity	0.6553	NPC89987
Remote Similarity	0.6552	NPC326082
Remote Similarity	0.6552	NPC290959
Remote Similarity	0.6515	NPC120070
Remote Similarity	0.6489	NPC320968
Remote Similarity	0.6479	NPC472289
Remote Similarity	0.6471	NPC320818
Remote Similarity	0.6468	NPC149708
Remote Similarity	0.6466	NPC64216
Remote Similarity	0.6455	NPC276373
Remote Similarity	0.6455	NPC54537
Remote Similarity	0.6453	NPC261595
Remote Similarity	0.6453	NPC325906
Remote Similarity	0.6452	NPC292361
Remote Similarity	0.645	NPC138018
Remote Similarity	0.644	NPC74306
Remote Similarity	0.644	NPC315642
Remote Similarity	0.6436	NPC71079
Remote Similarity	0.6432	NPC282247
Remote Similarity	0.6429	NPC314957
Remote Similarity	0.6425	NPC5802
Remote Similarity	0.6422	NPC321458
Remote Similarity	0.6422	NPC324033
Remote Similarity	0.6416	NPC242923
Remote Similarity	0.6415	NPC188387
Remote Similarity	0.6415	NPC163421
Remote Similarity	0.6414	NPC472834
Remote Similarity	0.6411	NPC133261
Remote Similarity	0.6404	NPC324484
Remote Similarity	0.6404	NPC474217
Remote Similarity	0.6396	NPC157821
Remote Similarity	0.6394	NPC472122
Remote Similarity	0.6394	NPC24594
Remote Similarity	0.6382	NPC472066
Remote Similarity	0.6382	NPC472031
Remote Similarity	0.6382	NPC472067
Remote Similarity	0.6373	NPC85918
Remote Similarity	0.6368	NPC313884
Remote Similarity	0.6368	NPC24589
Remote Similarity	0.6368	NPC98371
Remote Similarity	0.6367	NPC472068
Remote Similarity	0.636	NPC54744
Remote Similarity	0.6355	NPC282458
Remote Similarity	0.6355	NPC78941
Remote Similarity	0.6351	NPC314394
Remote Similarity	0.635	NPC476297
Remote Similarity	0.635	NPC476219
Remote Similarity	0.6341	NPC127730
Remote Similarity	0.6341	NPC278366
Remote Similarity	0.6337	NPC295452
Remote Similarity	0.6337	NPC39092
Remote Similarity	0.6337	NPC171393
Remote Similarity	0.6332	NPC50511
Remote Similarity	0.6324	NPC78375
Remote Similarity	0.6324	NPC469813
Remote Similarity	0.6324	NPC476446
Remote Similarity	0.6321	NPC139291
Remote Similarity	0.6321	NPC472108
Remote Similarity	0.6313	NPC282531
Remote Similarity	0.6311	NPC477795
Remote Similarity	0.6311	NPC477805
Remote Similarity	0.6311	NPC477806
Remote Similarity	0.6311	NPC477796
Remote Similarity	0.6309	NPC471506
Remote Similarity	0.6306	NPC469308
Remote Similarity	0.6304	NPC147983
Remote Similarity	0.6304	NPC177996
Remote Similarity	0.6303	NPC472105
Remote Similarity	0.6303	NPC473585
Remote Similarity	0.6303	NPC187827
Remote Similarity	0.6293	NPC308906
Remote Similarity	0.6275	NPC470203
Remote Similarity	0.6263	NPC114209
Remote Similarity	0.625	NPC470498
Remote Similarity	0.6244	NPC48938
Remote Similarity	0.6232	NPC319456
Remote Similarity	0.6225	NPC470204
Remote Similarity	0.6211	NPC61198
Remote Similarity	0.6211	NPC116555
Remote Similarity	0.621	NPC471564
Remote Similarity	0.6207	NPC267811
Remote Similarity	0.6205	NPC476874
Remote Similarity	0.6205	NPC193761
Remote Similarity	0.6205	NPC155143
Remote Similarity	0.6198	NPC296437
Remote Similarity	0.6197	NPC233936
Remote Similarity	0.6189	NPC472207
Remote Similarity	0.6186	NPC15102
Remote Similarity	0.6186	NPC265111
Remote Similarity	0.6184	NPC478158
Remote Similarity	0.618	NPC281049
Remote Similarity	0.6179	NPC141377
Remote Similarity	0.6176	NPC300238
Remote Similarity	0.6175	NPC230805
Remote Similarity	0.6175	NPC314882
Remote Similarity	0.6171	NPC470499
Remote Similarity	0.6167	NPC474877
Remote Similarity	0.6167	NPC475859
Remote Similarity	0.6167	NPC475969
Remote Similarity	0.6165	NPC40779
Remote Similarity	0.6161	NPC475506
Remote Similarity	0.616	NPC56271
Remote Similarity	0.6158	NPC262926
Remote Similarity	0.6157	NPC5145
Remote Similarity	0.615	NPC321052
Remote Similarity	0.6143	NPC100321
Remote Similarity	0.6137	NPC477114
Remote Similarity	0.6135	NPC476493
Remote Similarity	0.6132	NPC326575
Remote Similarity	0.6125	NPC477175
Remote Similarity	0.6125	NPC470729
Remote Similarity	0.6125	NPC470730
Remote Similarity	0.6125	NPC477176
Remote Similarity	0.6124	NPC164664
Remote Similarity	0.6122	NPC476521
Remote Similarity	0.6122	NPC89147
Remote Similarity	0.6122	NPC274384
Remote Similarity	0.6122	NPC471614
Remote Similarity	0.6121	NPC477891
Remote Similarity	0.6117	NPC225018
Remote Similarity	0.6116	NPC63279
Remote Similarity	0.6116	NPC470497
Remote Similarity	0.6114	NPC162860
Remote Similarity	0.6106	NPC49217
Remote Similarity	0.6103	NPC476433
Remote Similarity	0.6103	NPC476528

Drug Structure

NPD2824 OpenBabel08211702552D 34 37 0 0 1 0 0 0 0 0999 V2000 -5.0788 1.0680 0.0000 C 0 0 0 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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 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 -0.3364 2.5827 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 4.3301 -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 -3.3305 1.6303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4644 2.1303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1226 0.6522 0.0000 C 0 0 1 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 -0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 1.4612 0.0000 C 0 0 2 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 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.7698 0.1170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 2.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2440 2.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3599 3.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4827 -1.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1280 0.5477 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 -4.3485 3.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 3.7127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1518 -1.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 7 23 2 0 0 0 0 7 26 1 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 1 0 0 0 12 17 1 0 0 0 0 12 28 1 1 0 0 0 13 16 1 6 0 0 0 13 30 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 15 26 1 0 0 0 0 16 21 2 3 0 0 0 16 29 1 0 0 0 0 17 26 1 6 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 22 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000447; DCL001171
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3035850
ChEBI
CAS Number

Drug Properties

Molecular Weight	544.01
ALogP	-0.1919
MLogP	2.12
XLogP	2.537
HDA	10
HBD	4
Rotatable Bonds	11
TPSA	137.91
RO5 Violation	0