NPASS drugs

Drug Information

Drug ID:	NPD7205
Drug Name:	Ro-25-0993
Molecular Formula:	C29H31FN4O9
Canonical SMILES:	C[C@@H]([C@@H]1C(=O)N2[C@H]1[C@H](C)C(=C2C(=O)O)COC(=O)N1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O)O
Standard InCHI:	InChI=1S/C29H31FN4O9/c1-13-18(24(28(40)41)34-23(13)22(14(2)35)26(34)37)12-43-29(42)32-7-5-31(6-8-32)21-10-20-16(9-19(21)30)25(36)17(27(38)39)11-33(20)15-3-4-15/h9-11,13-15,22-23,35H,3-8,12H2,1-2H3,(H,38,39)(H,40,41)/t13-,14+,22+,23+/m1/s1
Standard InCHIKey:	OTKFKEXEFQNULP-VNDMSMIUSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7205

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	218
0.1-0.2	1148
0.2-0.3	5069
0.3-0.4	13120
0.4-0.5	9081
0.5-0.6	1962
0.6-0.7	287
0.7-0.8	4
0.8-0.85	1
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	0.8054	NPC292265
Intermediate Similarity	0.7861	NPC318183
Intermediate Similarity	0.75	NPC330683
Intermediate Similarity	0.75	NPC329567
Intermediate Similarity	0.7286	NPC316141
Remote Similarity	0.6907	NPC472117
Remote Similarity	0.6904	NPC472118
Remote Similarity	0.6897	NPC97584
Remote Similarity	0.6856	NPC474058
Remote Similarity	0.6802	NPC472114
Remote Similarity	0.6802	NPC472115
Remote Similarity	0.6796	NPC14994
Remote Similarity	0.6796	NPC473815
Remote Similarity	0.6786	NPC113056
Remote Similarity	0.6786	NPC138293
Remote Similarity	0.6782	NPC99043
Remote Similarity	0.6782	NPC218594
Remote Similarity	0.6782	NPC475094
Remote Similarity	0.6777	NPC472541
Remote Similarity	0.6777	NPC472542
Remote Similarity	0.673	NPC472539
Remote Similarity	0.673	NPC470787
Remote Similarity	0.673	NPC472540
Remote Similarity	0.6713	NPC329833
Remote Similarity	0.6696	NPC122886
Remote Similarity	0.6683	NPC159963
Remote Similarity	0.6682	NPC244425
Remote Similarity	0.6682	NPC15384
Remote Similarity	0.6667	NPC52059
Remote Similarity	0.6667	NPC470069
Remote Similarity	0.6651	NPC478075
Remote Similarity	0.665	NPC472101
Remote Similarity	0.665	NPC472120
Remote Similarity	0.665	NPC293458
Remote Similarity	0.6616	NPC189116
Remote Similarity	0.6607	NPC471197
Remote Similarity	0.6603	NPC284706
Remote Similarity	0.6601	NPC264482
Remote Similarity	0.6601	NPC476441
Remote Similarity	0.6601	NPC203202
Remote Similarity	0.66	NPC167724
Remote Similarity	0.66	NPC223595
Remote Similarity	0.66	NPC224970
Remote Similarity	0.6584	NPC293255
Remote Similarity	0.6584	NPC251212
Remote Similarity	0.6584	NPC139085
Remote Similarity	0.6584	NPC181138
Remote Similarity	0.6584	NPC96901
Remote Similarity	0.6584	NPC21752
Remote Similarity	0.6584	NPC214626
Remote Similarity	0.6584	NPC298851
Remote Similarity	0.6584	NPC276993
Remote Similarity	0.6584	NPC210415
Remote Similarity	0.6582	NPC113946
Remote Similarity	0.658	NPC314223
Remote Similarity	0.6578	NPC471198
Remote Similarity	0.6571	NPC471196
Remote Similarity	0.6571	NPC471195
Remote Similarity	0.6569	NPC186669
Remote Similarity	0.6569	NPC14849
Remote Similarity	0.6552	NPC470548
Remote Similarity	0.655	NPC214960
Remote Similarity	0.655	NPC279527
Remote Similarity	0.6549	NPC475609
Remote Similarity	0.6548	NPC36495
Remote Similarity	0.6548	NPC310403
Remote Similarity	0.6548	NPC263709
Remote Similarity	0.6548	NPC63210
Remote Similarity	0.6548	NPC243673
Remote Similarity	0.6548	NPC193410
Remote Similarity	0.6548	NPC97380
Remote Similarity	0.6548	NPC148468
Remote Similarity	0.6545	NPC285192
Remote Similarity	0.654	NPC25401
Remote Similarity	0.6537	NPC131450
Remote Similarity	0.6537	NPC6974
Remote Similarity	0.6537	NPC147298
Remote Similarity	0.6537	NPC182057
Remote Similarity	0.6526	NPC314186
Remote Similarity	0.6526	NPC221687
Remote Similarity	0.6515	NPC248117
Remote Similarity	0.65	NPC472106
Remote Similarity	0.6497	NPC61013
Remote Similarity	0.6497	NPC211525
Remote Similarity	0.6497	NPC153694
Remote Similarity	0.6497	NPC123241
Remote Similarity	0.6495	NPC243756
Remote Similarity	0.6495	NPC97100
Remote Similarity	0.6495	NPC473375
Remote Similarity	0.6495	NPC154602
Remote Similarity	0.6493	NPC105055
Remote Similarity	0.6493	NPC22689
Remote Similarity	0.6488	NPC474081
Remote Similarity	0.6471	NPC328611
Remote Similarity	0.6468	NPC182131
Remote Similarity	0.6459	NPC322621
Remote Similarity	0.6458	NPC478039
Remote Similarity	0.6456	NPC151171
Remote Similarity	0.6455	NPC471164
Remote Similarity	0.6445	NPC316405
Remote Similarity	0.6442	NPC470317
Remote Similarity	0.6439	NPC129624
Remote Similarity	0.6439	NPC475607
Remote Similarity	0.6438	NPC295548
Remote Similarity	0.6432	NPC27904
Remote Similarity	0.6432	NPC309531
Remote Similarity	0.6432	NPC225319
Remote Similarity	0.6432	NPC472102
Remote Similarity	0.6425	NPC475685
Remote Similarity	0.6425	NPC472538
Remote Similarity	0.6422	NPC476425
Remote Similarity	0.6408	NPC260075
Remote Similarity	0.6396	NPC161827
Remote Similarity	0.6394	NPC476428
Remote Similarity	0.6393	NPC1464
Remote Similarity	0.639	NPC469726
Remote Similarity	0.639	NPC329338
Remote Similarity	0.639	NPC475594
Remote Similarity	0.6389	NPC162440
Remote Similarity	0.6382	NPC154478
Remote Similarity	0.6381	NPC52262
Remote Similarity	0.638	NPC225400
Remote Similarity	0.6378	NPC122106
Remote Similarity	0.6378	NPC285381
Remote Similarity	0.6377	NPC475761
Remote Similarity	0.6368	NPC470301
Remote Similarity	0.6368	NPC328270
Remote Similarity	0.6364	NPC29285
Remote Similarity	0.636	NPC248601
Remote Similarity	0.6359	NPC132874
Remote Similarity	0.6359	NPC138615
Remote Similarity	0.6359	NPC218733
Remote Similarity	0.6359	NPC265642
Remote Similarity	0.6351	NPC470786
Remote Similarity	0.6351	NPC314297
Remote Similarity	0.6351	NPC315545
Remote Similarity	0.6351	NPC471155
Remote Similarity	0.6347	NPC471512
Remote Similarity	0.6346	NPC166169
Remote Similarity	0.6338	NPC313293
Remote Similarity	0.6338	NPC45389
Remote Similarity	0.6338	NPC5630
Remote Similarity	0.6336	NPC115588
Remote Similarity	0.6335	NPC314648
Remote Similarity	0.6324	NPC469915
Remote Similarity	0.6323	NPC270241
Remote Similarity	0.6311	NPC248862
Remote Similarity	0.6308	NPC203628
Remote Similarity	0.6306	NPC313796
Remote Similarity	0.6306	NPC313345
Remote Similarity	0.6306	NPC315638
Remote Similarity	0.6306	NPC314855
Remote Similarity	0.6298	NPC474041
Remote Similarity	0.629	NPC41216
Remote Similarity	0.6288	NPC77777
Remote Similarity	0.6286	NPC477159
Remote Similarity	0.6283	NPC43477
Remote Similarity	0.6281	NPC84317
Remote Similarity	0.6281	NPC469536
Remote Similarity	0.6273	NPC469732
Remote Similarity	0.6273	NPC232600
Remote Similarity	0.6267	NPC314834
Remote Similarity	0.6267	NPC303214
Remote Similarity	0.6263	NPC478076
Remote Similarity	0.6262	NPC177261
Remote Similarity	0.6256	NPC302235
Remote Similarity	0.6256	NPC471742
Remote Similarity	0.6245	NPC473486
Remote Similarity	0.6245	NPC475316
Remote Similarity	0.6239	NPC90967
Remote Similarity	0.6239	NPC471199
Remote Similarity	0.6238	NPC253667
Remote Similarity	0.6238	NPC475962
Remote Similarity	0.6238	NPC35510
Remote Similarity	0.6237	NPC314098
Remote Similarity	0.6233	NPC246140
Remote Similarity	0.6233	NPC195787
Remote Similarity	0.623	NPC470343
Remote Similarity	0.623	NPC472244
Remote Similarity	0.6225	NPC278887
Remote Similarity	0.6224	NPC242000
Remote Similarity	0.622	NPC321211
Remote Similarity	0.621	NPC100863
Remote Similarity	0.6207	NPC313757
Remote Similarity	0.6203	NPC470631
Remote Similarity	0.6203	NPC35390
Remote Similarity	0.6203	NPC473781
Remote Similarity	0.6193	NPC472116
Remote Similarity	0.619	NPC288110
Remote Similarity	0.619	NPC11149
Remote Similarity	0.6188	NPC87714
Remote Similarity	0.6186	NPC473298
Remote Similarity	0.6184	NPC285622
Remote Similarity	0.6183	NPC194562
Remote Similarity	0.6182	NPC106118
Remote Similarity	0.618	NPC148124
Remote Similarity	0.6176	NPC471130
Remote Similarity	0.6174	NPC126556
Remote Similarity	0.6172	NPC476326
Remote Similarity	0.6167	NPC291173

Drug Structure

NPD7205 OpenBabel08211711362D 46 51 0 0 1 0 0 0 0 0999 V2000 -1.2601 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6728 6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6728 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0388 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5388 3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0388 6.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7071 -0.7071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5388 5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0388 4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0388 6.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0388 3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0388 4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0388 3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5388 5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5388 7.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5388 2.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 2.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 5.6962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -0.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5388 5.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0388 8.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5388 7.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 3.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 2.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 -1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -1.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0388 8.2942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 1.7248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 32 1 0 0 0 0 9 16 2 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 10 21 1 0 0 0 0 11 17 2 0 0 0 0 11 33 1 0 0 0 0 12 18 1 0 0 0 0 12 43 1 0 0 0 0 13 1 1 6 0 0 0 13 18 1 0 0 0 0 13 23 1 0 0 0 0 14 2 1 1 0 0 0 14 35 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 25 1 0 0 0 0 17 27 1 0 0 0 0 18 24 2 0 0 0 0 19 21 2 0 0 0 0 19 30 1 0 0 0 0 20 33 1 0 0 0 0 21 31 1 0 0 0 0 22 14 1 1 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 34 1 6 0 0 0 24 28 1 0 0 0 0 24 34 1 0 0 0 0 25 36 2 0 0 0 0 26 34 1 0 0 0 0 26 37 2 0 0 0 0 27 38 2 0 0 0 0 27 39 1 0 0 0 0 28 40 2 0 0 0 0 28 41 1 0 0 0 0 29 32 1 0 0 0 0 29 42 2 0 0 0 0 29 43 1 0 0 0 0 35 44 1 0 0 0 0 39 45 1 0 0 0 0 41 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005255
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	598.21
ALogP	-2.469
MLogP	3.11
XLogP	1.366
HDA	13
HBD	3
Rotatable Bonds	15
TPSA	168.23
RO5 Violation	1