NPASS drugs

Drug Information

Drug ID:	NPD6047
Drug Name:	Rg-7603
Molecular Formula:	C24H32N6O3
Canonical SMILES:	CCN=C(Nc1ccc(cc1)c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)C1COC1)O
Standard InCHI:	InChI=1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/t16-/m0/s1
Standard InCHIKey:	RGJOJUGRHPQXGF-INIZCTEOSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6047

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	360
0.1-0.2	5445
0.2-0.3	16555
0.3-0.4	4515
0.4-0.5	2114
0.5-0.6	1547
0.6-0.7	352
0.7-0.8	2
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	0.7303	NPC120070
Intermediate Similarity	0.7166	NPC317054
Remote Similarity	0.6931	NPC472123
Remote Similarity	0.6923	NPC476219
Remote Similarity	0.6856	NPC139291
Remote Similarity	0.6856	NPC472108
Remote Similarity	0.6856	NPC472110
Remote Similarity	0.6856	NPC472109
Remote Similarity	0.6816	NPC204141
Remote Similarity	0.6813	NPC469975
Remote Similarity	0.6811	NPC221786
Remote Similarity	0.6811	NPC474880
Remote Similarity	0.6789	NPC476688
Remote Similarity	0.6789	NPC105758
Remote Similarity	0.6789	NPC476686
Remote Similarity	0.6774	NPC229173
Remote Similarity	0.6774	NPC81229
Remote Similarity	0.6774	NPC255229
Remote Similarity	0.6772	NPC278874
Remote Similarity	0.674	NPC114209
Remote Similarity	0.6734	NPC469470
Remote Similarity	0.6734	NPC469501
Remote Similarity	0.6723	NPC88097
Remote Similarity	0.6701	NPC133261
Remote Similarity	0.6684	NPC472122
Remote Similarity	0.6684	NPC24594
Remote Similarity	0.6684	NPC317430
Remote Similarity	0.6682	NPC158055
Remote Similarity	0.6667	NPC472105
Remote Similarity	0.6667	NPC187827
Remote Similarity	0.6667	NPC208060
Remote Similarity	0.6649	NPC476297
Remote Similarity	0.6648	NPC21605
Remote Similarity	0.6633	NPC477891
Remote Similarity	0.6631	NPC475990
Remote Similarity	0.6614	NPC476446
Remote Similarity	0.6614	NPC469813
Remote Similarity	0.6614	NPC78375
Remote Similarity	0.6611	NPC42483
Remote Similarity	0.6609	NPC471322
Remote Similarity	0.6562	NPC474897
Remote Similarity	0.6561	NPC107160
Remote Similarity	0.6561	NPC224632
Remote Similarity	0.6548	NPC144114
Remote Similarity	0.6545	NPC49217
Remote Similarity	0.6528	NPC201634
Remote Similarity	0.6526	NPC21174
Remote Similarity	0.6526	NPC271797
Remote Similarity	0.6519	NPC20144
Remote Similarity	0.6517	NPC472289
Remote Similarity	0.6515	NPC143533
Remote Similarity	0.65	NPC135601
Remote Similarity	0.65	NPC17273
Remote Similarity	0.65	NPC141612
Remote Similarity	0.6497	NPC198988
Remote Similarity	0.6492	NPC195507
Remote Similarity	0.6492	NPC2165
Remote Similarity	0.649	NPC469308
Remote Similarity	0.6482	NPC472294
Remote Similarity	0.6477	NPC164664
Remote Similarity	0.6474	NPC194881
Remote Similarity	0.6471	NPC38736
Remote Similarity	0.6471	NPC470507
Remote Similarity	0.6468	NPC250178
Remote Similarity	0.6464	NPC473868
Remote Similarity	0.6464	NPC63157
Remote Similarity	0.6462	NPC189812
Remote Similarity	0.6462	NPC329688
Remote Similarity	0.6461	NPC216159
Remote Similarity	0.6461	NPC325252
Remote Similarity	0.6455	NPC300238
Remote Similarity	0.6448	NPC470440
Remote Similarity	0.6436	NPC175474
Remote Similarity	0.6432	NPC472104
Remote Similarity	0.6432	NPC37548
Remote Similarity	0.6429	NPC203754
Remote Similarity	0.6429	NPC150048
Remote Similarity	0.6425	NPC52557
Remote Similarity	0.641	NPC161861
Remote Similarity	0.6409	NPC59084
Remote Similarity	0.6406	NPC177996
Remote Similarity	0.6406	NPC147983
Remote Similarity	0.64	NPC160666
Remote Similarity	0.6396	NPC326575
Remote Similarity	0.6387	NPC470203
Remote Similarity	0.6383	NPC56271
Remote Similarity	0.6368	NPC2497
Remote Similarity	0.6359	NPC57994
Remote Similarity	0.6359	NPC289299
Remote Similarity	0.6355	NPC230805
Remote Similarity	0.6354	NPC104483
Remote Similarity	0.6354	NPC247987
Remote Similarity	0.6351	NPC130570
Remote Similarity	0.6346	NPC265576
Remote Similarity	0.6345	NPC280852
Remote Similarity	0.6344	NPC282531
Remote Similarity	0.6344	NPC124005
Remote Similarity	0.6343	NPC471603
Remote Similarity	0.6341	NPC472113
Remote Similarity	0.6337	NPC478077
Remote Similarity	0.6337	NPC474707
Remote Similarity	0.6335	NPC470204
Remote Similarity	0.6333	NPC125746
Remote Similarity	0.6333	NPC314102
Remote Similarity	0.6333	NPC251722
Remote Similarity	0.6332	NPC16659
Remote Similarity	0.6329	NPC245916
Remote Similarity	0.6327	NPC21461
Remote Similarity	0.6326	NPC475422
Remote Similarity	0.6324	NPC472112
Remote Similarity	0.6319	NPC2949
Remote Similarity	0.6318	NPC21429
Remote Similarity	0.6313	NPC68354
Remote Similarity	0.631	NPC40070
Remote Similarity	0.631	NPC33421
Remote Similarity	0.6308	NPC71238
Remote Similarity	0.6308	NPC87755
Remote Similarity	0.6306	NPC327095
Remote Similarity	0.6306	NPC312942
Remote Similarity	0.6304	NPC242556
Remote Similarity	0.6302	NPC16667
Remote Similarity	0.63	NPC233936
Remote Similarity	0.6298	NPC208751
Remote Similarity	0.6287	NPC472107
Remote Similarity	0.6287	NPC79062
Remote Similarity	0.6287	NPC476341
Remote Similarity	0.6286	NPC249040
Remote Similarity	0.6281	NPC265710
Remote Similarity	0.6278	NPC40455
Remote Similarity	0.6277	NPC470233
Remote Similarity	0.6275	NPC173028
Remote Similarity	0.6275	NPC196251
Remote Similarity	0.6275	NPC111602
Remote Similarity	0.6275	NPC65215
Remote Similarity	0.6275	NPC63199
Remote Similarity	0.6275	NPC102338
Remote Similarity	0.6269	NPC469541
Remote Similarity	0.6269	NPC311276
Remote Similarity	0.6269	NPC271734
Remote Similarity	0.6263	NPC476464
Remote Similarity	0.6263	NPC184476
Remote Similarity	0.6263	NPC285469
Remote Similarity	0.6257	NPC187951
Remote Similarity	0.6256	NPC470731
Remote Similarity	0.625	NPC473320
Remote Similarity	0.625	NPC15840
Remote Similarity	0.625	NPC126066
Remote Similarity	0.625	NPC469896
Remote Similarity	0.6244	NPC34508
Remote Similarity	0.6239	NPC54744
Remote Similarity	0.6239	NPC297862
Remote Similarity	0.6238	NPC192674
Remote Similarity	0.6237	NPC470508
Remote Similarity	0.6237	NPC129042
Remote Similarity	0.6236	NPC256893
Remote Similarity	0.6231	NPC211997
Remote Similarity	0.6231	NPC14325
Remote Similarity	0.6231	NPC28848
Remote Similarity	0.623	NPC284635
Remote Similarity	0.623	NPC167635
Remote Similarity	0.623	NPC299594
Remote Similarity	0.623	NPC469762
Remote Similarity	0.623	NPC193740
Remote Similarity	0.623	NPC115611
Remote Similarity	0.6225	NPC204565
Remote Similarity	0.6225	NPC317030
Remote Similarity	0.6224	NPC280548
Remote Similarity	0.6223	NPC105818
Remote Similarity	0.6223	NPC24678
Remote Similarity	0.6221	NPC54981
Remote Similarity	0.6218	NPC225018
Remote Similarity	0.6215	NPC475288
Remote Similarity	0.6212	NPC275305
Remote Similarity	0.6212	NPC37423
Remote Similarity	0.6211	NPC471458
Remote Similarity	0.6209	NPC249150
Remote Similarity	0.6209	NPC49196
Remote Similarity	0.6209	NPC313985
Remote Similarity	0.6209	NPC81654
Remote Similarity	0.6209	NPC195461
Remote Similarity	0.6209	NPC79129
Remote Similarity	0.6207	NPC122718
Remote Similarity	0.6205	NPC64216
Remote Similarity	0.6205	NPC160105
Remote Similarity	0.6205	NPC476817
Remote Similarity	0.6198	NPC67056
Remote Similarity	0.6188	NPC218268
Remote Similarity	0.6188	NPC19679
Remote Similarity	0.6186	NPC472587
Remote Similarity	0.6183	NPC314372
Remote Similarity	0.6181	NPC134586
Remote Similarity	0.618	NPC282398
Remote Similarity	0.6178	NPC19170
Remote Similarity	0.6178	NPC469785
Remote Similarity	0.6176	NPC94752
Remote Similarity	0.6176	NPC81561
Remote Similarity	0.6176	NPC66210
Remote Similarity	0.6172	NPC472116
Remote Similarity	0.6171	NPC146373
Remote Similarity	0.6171	NPC245244

Drug Structure

NPD6047 OpenBabel08211708292D 35 39 0 0 1 0 0 0 0 0999 V2000 -8.8135 3.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 3.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0723 2.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2779 0.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7262 2.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2438 0.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6921 1.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 2.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2767 4.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0179 5.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 5.0191 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 0 0 0 0 0 0 0 0 0 0 -1.6037 4.0532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0191 1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9509 0.8272 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 -2.1213 2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0532 1.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6240 1.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3652 2.2414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9169 0.5684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 0.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 2.5696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 0.7071 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.5696 3.7944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5899 1.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 5.7262 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 -8.1757 -0.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2970 1.7238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 17 2 0 0 0 0 5 7 2 0 0 0 0 5 17 1 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 32 1 0 0 0 0 12 21 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 2 1 6 0 0 0 16 30 1 0 0 0 0 17 22 1 0 0 0 0 18 26 1 0 0 0 0 19 29 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 27 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 28 2 0 0 0 0 23 30 1 0 0 0 0 24 25 2 3 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 26 34 1 0 0 0 0 31 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002333
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	59239165
ChEBI
CAS Number

Drug Properties

Molecular Weight	452.25
ALogP	0.0595
MLogP	3.11
XLogP	2.402
HDA	9
HBD	2
Rotatable Bonds	9
TPSA	95.34
RO5 Violation	0