NPASS drugs

Drug Information

Drug ID:	NPD6805
Drug Name:	Ro-24-7341
Molecular Formula:	C27H31F3N4O7
Canonical SMILES:	FCCn1cc(C(=O)OCC2C[C@H]3N([C@@H]2C(=O)[O-])C(=O)[C@@H]3[C@H](O)C)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F
Standard InCHI:	InChI=1S/C27H31F3N4O7/c1-13(35)19-18-9-14(21(26(38)39)34(18)25(19)37)12-41-27(40)16-11-33(4-3-28)22-15(24(16)36)10-17(29)23(20(22)30)32-7-5-31(2)6-8-32/h10-11,13-14,18-19,21,35H,3-9,12H2,1-2H3,(H,38,39)/p-1/t13-,14?,18-,19-,21+/m1/s1
Standard InCHIKey:	HLHWZYBXIAQEIE-LRQIBRIVSA-M
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6805

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	206
0.1-0.2	1086
0.2-0.3	4351
0.3-0.4	12348
0.4-0.5	10505
0.5-0.6	2039
0.6-0.7	346
0.7-0.8	9
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	0.7796	NPC318183
Intermediate Similarity	0.7701	NPC292265
Intermediate Similarity	0.761	NPC329567
Intermediate Similarity	0.761	NPC330683
Intermediate Similarity	0.731	NPC316141
Intermediate Similarity	0.7098	NPC472118
Intermediate Similarity	0.703	NPC284706
Intermediate Similarity	0.7016	NPC472117
Intermediate Similarity	0.7	NPC97584
Remote Similarity	0.698	NPC14994
Remote Similarity	0.697	NPC475094
Remote Similarity	0.6963	NPC474058
Remote Similarity	0.6927	NPC244425
Remote Similarity	0.6927	NPC15384
Remote Similarity	0.6884	NPC218594
Remote Similarity	0.6884	NPC99043
Remote Similarity	0.6875	NPC472542
Remote Similarity	0.6875	NPC472541
Remote Similarity	0.6861	NPC122886
Remote Similarity	0.6849	NPC471197
Remote Similarity	0.6827	NPC472539
Remote Similarity	0.6827	NPC470787
Remote Similarity	0.6827	NPC472540
Remote Similarity	0.6822	NPC478075
Remote Similarity	0.6821	NPC472115
Remote Similarity	0.6821	NPC472114
Remote Similarity	0.6818	NPC471198
Remote Similarity	0.6814	NPC473815
Remote Similarity	0.6808	NPC329833
Remote Similarity	0.6804	NPC113056
Remote Similarity	0.6804	NPC138293
Remote Similarity	0.6796	NPC25401
Remote Similarity	0.6791	NPC285192
Remote Similarity	0.6787	NPC475609
Remote Similarity	0.6784	NPC476441
Remote Similarity	0.6782	NPC159963
Remote Similarity	0.6771	NPC113946
Remote Similarity	0.6769	NPC472106
Remote Similarity	0.6768	NPC139085
Remote Similarity	0.6768	NPC96901
Remote Similarity	0.6768	NPC251212
Remote Similarity	0.6768	NPC214626
Remote Similarity	0.6753	NPC293458
Remote Similarity	0.6753	NPC472101
Remote Similarity	0.6753	NPC472120
Remote Similarity	0.675	NPC186669
Remote Similarity	0.6735	NPC279527
Remote Similarity	0.6735	NPC214960
Remote Similarity	0.6701	NPC224970
Remote Similarity	0.6701	NPC223595
Remote Similarity	0.6701	NPC167724
Remote Similarity	0.67	NPC203202
Remote Similarity	0.67	NPC264482
Remote Similarity	0.67	NPC477159
Remote Similarity	0.6699	NPC221687
Remote Similarity	0.6684	NPC52059
Remote Similarity	0.6684	NPC470069
Remote Similarity	0.6683	NPC476425
Remote Similarity	0.6667	NPC473375
Remote Similarity	0.6667	NPC22689
Remote Similarity	0.6667	NPC105055
Remote Similarity	0.6667	NPC97100
Remote Similarity	0.6649	NPC193410
Remote Similarity	0.6634	NPC52262
Remote Similarity	0.6634	NPC6974
Remote Similarity	0.6632	NPC29285
Remote Similarity	0.6615	NPC248117
Remote Similarity	0.6615	NPC309531
Remote Similarity	0.6615	NPC225319
Remote Similarity	0.6615	NPC472102
Remote Similarity	0.66	NPC276993
Remote Similarity	0.66	NPC293255
Remote Similarity	0.66	NPC298851
Remote Similarity	0.66	NPC210415
Remote Similarity	0.66	NPC181138
Remote Similarity	0.66	NPC21752
Remote Similarity	0.66	NPC177261
Remote Similarity	0.6598	NPC123241
Remote Similarity	0.6598	NPC61013
Remote Similarity	0.6597	NPC314223
Remote Similarity	0.6597	NPC243756
Remote Similarity	0.6589	NPC471512
Remote Similarity	0.6584	NPC260075
Remote Similarity	0.6569	NPC476428
Remote Similarity	0.6567	NPC470548
Remote Similarity	0.6564	NPC148468
Remote Similarity	0.6564	NPC243673
Remote Similarity	0.6564	NPC36495
Remote Similarity	0.6564	NPC310403
Remote Similarity	0.6564	NPC97380
Remote Similarity	0.6564	NPC263709
Remote Similarity	0.6564	NPC63210
Remote Similarity	0.6558	NPC1464
Remote Similarity	0.6557	NPC162440
Remote Similarity	0.6557	NPC90967
Remote Similarity	0.6553	NPC322621
Remote Similarity	0.6542	NPC475489
Remote Similarity	0.6535	NPC129624
Remote Similarity	0.6528	NPC295548
Remote Similarity	0.6526	NPC218733
Remote Similarity	0.6526	NPC265642
Remote Similarity	0.6526	NPC138615
Remote Similarity	0.6526	NPC132874
Remote Similarity	0.6518	NPC248601
Remote Similarity	0.6514	NPC472538
Remote Similarity	0.651	NPC154602
Remote Similarity	0.6507	NPC473298
Remote Similarity	0.6502	NPC474081
Remote Similarity	0.6485	NPC329338
Remote Similarity	0.6485	NPC469726
Remote Similarity	0.6477	NPC122106
Remote Similarity	0.6471	NPC470301
Remote Similarity	0.6468	NPC225400
Remote Similarity	0.6468	NPC246140
Remote Similarity	0.6468	NPC195787
Remote Similarity	0.6465	NPC328270
Remote Similarity	0.6459	NPC316405
Remote Similarity	0.6453	NPC475607
Remote Similarity	0.6443	NPC478076
Remote Similarity	0.6439	NPC166169
Remote Similarity	0.6439	NPC11149
Remote Similarity	0.6438	NPC471155
Remote Similarity	0.6438	NPC470786
Remote Similarity	0.6436	NPC285622
Remote Similarity	0.6429	NPC153694
Remote Similarity	0.6429	NPC211525
Remote Similarity	0.6429	NPC45389
Remote Similarity	0.6422	NPC14849
Remote Similarity	0.6422	NPC476326
Remote Similarity	0.6414	NPC176983
Remote Similarity	0.641	NPC161827
Remote Similarity	0.6409	NPC270241
Remote Similarity	0.6404	NPC475594
Remote Similarity	0.6404	NPC13367
Remote Similarity	0.6402	NPC471199
Remote Similarity	0.6398	NPC151171
Remote Similarity	0.6398	NPC281104
Remote Similarity	0.6395	NPC473486
Remote Similarity	0.6395	NPC475316
Remote Similarity	0.6392	NPC285381
Remote Similarity	0.639	NPC182057
Remote Similarity	0.639	NPC475761
Remote Similarity	0.639	NPC147298
Remote Similarity	0.639	NPC131450
Remote Similarity	0.6385	NPC34717
Remote Similarity	0.6383	NPC471164
Remote Similarity	0.6382	NPC189116
Remote Similarity	0.6378	NPC469536
Remote Similarity	0.6376	NPC41216
Remote Similarity	0.6372	NPC112937
Remote Similarity	0.6372	NPC77777
Remote Similarity	0.6368	NPC314186
Remote Similarity	0.6364	NPC315368
Remote Similarity	0.6364	NPC282092
Remote Similarity	0.6359	NPC475685
Remote Similarity	0.6355	NPC472116
Remote Similarity	0.6352	NPC473781
Remote Similarity	0.6352	NPC35390
Remote Similarity	0.6352	NPC470631
Remote Similarity	0.6351	NPC5630
Remote Similarity	0.6351	NPC471195
Remote Similarity	0.6351	NPC471196
Remote Similarity	0.6346	NPC302235
Remote Similarity	0.6343	NPC106118
Remote Similarity	0.6337	NPC469915
Remote Similarity	0.6332	NPC99632
Remote Similarity	0.6332	NPC282339
Remote Similarity	0.6324	NPC328611
Remote Similarity	0.6321	NPC203628
Remote Similarity	0.6321	NPC242000
Remote Similarity	0.6313	NPC154478
Remote Similarity	0.6311	NPC321211
Remote Similarity	0.6311	NPC474041
Remote Similarity	0.6305	NPC355
Remote Similarity	0.6302	NPC478039
Remote Similarity	0.6298	NPC470317
Remote Similarity	0.6296	NPC100863
Remote Similarity	0.6295	NPC127996
Remote Similarity	0.629	NPC315545
Remote Similarity	0.629	NPC314297
Remote Similarity	0.6284	NPC469732
Remote Similarity	0.6284	NPC232600
Remote Similarity	0.6283	NPC234772
Remote Similarity	0.6279	NPC303214
Remote Similarity	0.6278	NPC191817
Remote Similarity	0.6278	NPC475359
Remote Similarity	0.6277	NPC115588
Remote Similarity	0.6273	NPC87714
Remote Similarity	0.6273	NPC268077
Remote Similarity	0.6272	NPC222046
Remote Similarity	0.6272	NPC288110
Remote Similarity	0.6268	NPC245741
Remote Similarity	0.6256	NPC472323
Remote Similarity	0.6256	NPC181928
Remote Similarity	0.625	NPC475559
Remote Similarity	0.625	NPC286871
Remote Similarity	0.6244	NPC313796
Remote Similarity	0.6244	NPC314855
Remote Similarity	0.6244	NPC315638
Remote Similarity	0.6244	NPC313345

Drug Structure

NPD6805 OpenBabel08211710072D 42 46 0 0 1 0 0 0 0 0999 V2000 -1.6730 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0388 -7.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 -6.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0388 -5.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0388 -5.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -4.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0388 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -0.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5388 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0388 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 -2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0388 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5388 -2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0388 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -1.2321 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 2.2601 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -4.6962 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -2.9641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -4.6962 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -6.4282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 -4.6962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -2.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -1.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0388 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 2.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 3.0032 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5388 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 -2.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 4 33 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 14 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 13 1 1 6 0 0 0 13 35 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 24 1 0 0 0 0 16 24 1 0 0 0 0 16 27 1 0 0 0 0 17 23 2 0 0 0 0 17 29 1 0 0 0 0 18 9 1 6 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 13 1 1 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 20 30 1 0 0 0 0 21 26 1 6 0 0 0 21 34 1 0 0 0 0 22 33 1 0 0 0 0 23 32 1 0 0 0 0 24 36 2 0 0 0 0 25 34 1 0 0 0 0 25 37 2 0 0 0 0 26 38 2 0 0 0 0 26 39 1 0 0 0 0 27 40 2 0 0 0 0 27 41 1 0 0 0 0 35 42 1 0 0 0 0 M CHG 1 39 -1 M END $$$$

External Identifiers

TTD	DIB007012
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	579.21
ALogP	-1.356
MLogP	2.89
XLogP	0.896
HDA	11
HBD	1
Rotatable Bonds	16
TPSA	133.76
RO5 Violation	1