NPASS drugs

Drug Information

Drug ID:	NPD6488
Drug Name:	Cort 108297
Molecular Formula:	C26H25F4N3O3S
Canonical SMILES:	CCOC[C@@]12Cc3cnn(c3C=C2CCN(C1)S(=O)(=O)c1ccc(cc1)C(F)(F)F)c1ccc(cc1)F
Standard InCHI:	InChI=1S/C26H25F4N3O3S/c1-2-36-17-25-14-18-15-31-33(22-7-5-21(27)6-8-22)24(18)13-20(25)11-12-32(16-25)37(34,35)23-9-3-19(4-10-23)26(28,29)30/h3-10,13,15H,2,11-12,14,16-17H2,1H3/t25-/m1/s1
Standard InCHIKey:	SLKURXRZHJOZOD-RUZDIDTESA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6488

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	433
0.1-0.2	3018
0.2-0.3	14992
0.3-0.4	8334
0.4-0.5	2031
0.5-0.6	1744
0.6-0.7	337
0.7-0.8	1
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	0.7735	NPC316910
Remote Similarity	0.6823	NPC81229
Remote Similarity	0.6823	NPC255229
Remote Similarity	0.6806	NPC129721
Remote Similarity	0.6618	NPC95783
Remote Similarity	0.6617	NPC151939
Remote Similarity	0.6569	NPC19679
Remote Similarity	0.6567	NPC472122
Remote Similarity	0.6567	NPC24594
Remote Similarity	0.6517	NPC471579
Remote Similarity	0.651	NPC470233
Remote Similarity	0.6505	NPC62510
Remote Similarity	0.6505	NPC104483
Remote Similarity	0.6502	NPC133261
Remote Similarity	0.6497	NPC311276
Remote Similarity	0.6486	NPC314102
Remote Similarity	0.6486	NPC251722
Remote Similarity	0.6482	NPC201700
Remote Similarity	0.6482	NPC63751
Remote Similarity	0.6471	NPC187827
Remote Similarity	0.6471	NPC472105
Remote Similarity	0.6462	NPC469897
Remote Similarity	0.6462	NPC472193
Remote Similarity	0.6453	NPC326575
Remote Similarity	0.6453	NPC211997
Remote Similarity	0.6436	NPC189812
Remote Similarity	0.6436	NPC329688
Remote Similarity	0.6432	NPC98187
Remote Similarity	0.6422	NPC248462
Remote Similarity	0.6418	NPC158129
Remote Similarity	0.6414	NPC469541
Remote Similarity	0.641	NPC51054
Remote Similarity	0.6408	NPC472108
Remote Similarity	0.6408	NPC472104
Remote Similarity	0.6408	NPC139291
Remote Similarity	0.6408	NPC163055
Remote Similarity	0.6408	NPC472109
Remote Similarity	0.6408	NPC472110
Remote Similarity	0.6404	NPC134586
Remote Similarity	0.6402	NPC477977
Remote Similarity	0.639	NPC300688
Remote Similarity	0.6389	NPC469308
Remote Similarity	0.6386	NPC472123
Remote Similarity	0.6385	NPC194967
Remote Similarity	0.6384	NPC251936
Remote Similarity	0.6382	NPC477975
Remote Similarity	0.6378	NPC286427
Remote Similarity	0.6378	NPC469762
Remote Similarity	0.6376	NPC327592
Remote Similarity	0.6373	NPC248454
Remote Similarity	0.6373	NPC40070
Remote Similarity	0.6368	NPC475602
Remote Similarity	0.6364	NPC317030
Remote Similarity	0.6364	NPC204565
Remote Similarity	0.6359	NPC328596
Remote Similarity	0.6359	NPC162730
Remote Similarity	0.6359	NPC328318
Remote Similarity	0.6359	NPC233936
Remote Similarity	0.6359	NPC474116
Remote Similarity	0.6355	NPC229332
Remote Similarity	0.635	NPC474561
Remote Similarity	0.635	NPC49954
Remote Similarity	0.6347	NPC317373
Remote Similarity	0.6346	NPC472107
Remote Similarity	0.6346	NPC79062
Remote Similarity	0.6345	NPC230869
Remote Similarity	0.6335	NPC285731
Remote Similarity	0.6335	NPC86288
Remote Similarity	0.6333	NPC173028
Remote Similarity	0.6333	NPC65215
Remote Similarity	0.6327	NPC285469
Remote Similarity	0.6327	NPC469785
Remote Similarity	0.6324	NPC56618
Remote Similarity	0.6318	NPC317430
Remote Similarity	0.6316	NPC20144
Remote Similarity	0.6316	NPC66210
Remote Similarity	0.6308	NPC469765
Remote Similarity	0.6308	NPC25008
Remote Similarity	0.6308	NPC469763
Remote Similarity	0.6308	NPC73952
Remote Similarity	0.6308	NPC469786
Remote Similarity	0.6308	NPC259644
Remote Similarity	0.6308	NPC469760
Remote Similarity	0.6304	NPC256893
Remote Similarity	0.6303	NPC329858
Remote Similarity	0.6303	NPC471593
Remote Similarity	0.6298	NPC258480
Remote Similarity	0.6298	NPC284559
Remote Similarity	0.6298	NPC472119
Remote Similarity	0.6293	NPC59269
Remote Similarity	0.6293	NPC28848
Remote Similarity	0.6293	NPC68354
Remote Similarity	0.6293	NPC14325
Remote Similarity	0.6284	NPC260900
Remote Similarity	0.6281	NPC282231
Remote Similarity	0.6276	NPC70922
Remote Similarity	0.6276	NPC80597
Remote Similarity	0.6276	NPC212376
Remote Similarity	0.6276	NPC211572
Remote Similarity	0.6276	NPC75540
Remote Similarity	0.6275	NPC37423
Remote Similarity	0.6275	NPC275305
Remote Similarity	0.6269	NPC54988
Remote Similarity	0.6269	NPC470111
Remote Similarity	0.6269	NPC160105
Remote Similarity	0.6268	NPC15102
Remote Similarity	0.6263	NPC56765
Remote Similarity	0.6263	NPC41257
Remote Similarity	0.6262	NPC141377
Remote Similarity	0.625	NPC478182
Remote Similarity	0.625	NPC318299
Remote Similarity	0.625	NPC194640
Remote Similarity	0.625	NPC40779
Remote Similarity	0.6238	NPC474707
Remote Similarity	0.6238	NPC154293
Remote Similarity	0.6238	NPC118084
Remote Similarity	0.6233	NPC126066
Remote Similarity	0.6232	NPC15840
Remote Similarity	0.6231	NPC215584
Remote Similarity	0.6231	NPC44773
Remote Similarity	0.6231	NPC279918
Remote Similarity	0.6227	NPC285558
Remote Similarity	0.6226	NPC469470
Remote Similarity	0.6226	NPC314333
Remote Similarity	0.6226	NPC469501
Remote Similarity	0.6225	NPC314603
Remote Similarity	0.6225	NPC471294
Remote Similarity	0.6224	NPC138842
Remote Similarity	0.6223	NPC150259
Remote Similarity	0.6222	NPC317752
Remote Similarity	0.622	NPC284678
Remote Similarity	0.6215	NPC474177
Remote Similarity	0.6214	NPC234987
Remote Similarity	0.6214	NPC64436
Remote Similarity	0.621	NPC193761
Remote Similarity	0.6207	NPC91895
Remote Similarity	0.6207	NPC194411
Remote Similarity	0.6205	NPC33421
Remote Similarity	0.6202	NPC71037
Remote Similarity	0.62	NPC16667
Remote Similarity	0.62	NPC478185
Remote Similarity	0.6199	NPC472064
Remote Similarity	0.6199	NPC238457
Remote Similarity	0.6198	NPC471323
Remote Similarity	0.6197	NPC472097
Remote Similarity	0.6195	NPC469938
Remote Similarity	0.6193	NPC207726
Remote Similarity	0.619	NPC169433
Remote Similarity	0.6186	NPC133366
Remote Similarity	0.6186	NPC180504
Remote Similarity	0.6186	NPC477974
Remote Similarity	0.6184	NPC213468
Remote Similarity	0.6184	NPC176199
Remote Similarity	0.6184	NPC215795
Remote Similarity	0.6181	NPC474791
Remote Similarity	0.6179	NPC255909
Remote Similarity	0.6176	NPC126492
Remote Similarity	0.6175	NPC471311
Remote Similarity	0.6175	NPC471313
Remote Similarity	0.6172	NPC469358
Remote Similarity	0.6172	NPC143533
Remote Similarity	0.6171	NPC323927
Remote Similarity	0.6169	NPC317105
Remote Similarity	0.6168	NPC55493
Remote Similarity	0.6168	NPC472113
Remote Similarity	0.6167	NPC472027
Remote Similarity	0.6166	NPC314372
Remote Similarity	0.6165	NPC150048
Remote Similarity	0.6165	NPC203754
Remote Similarity	0.6161	NPC475422
Remote Similarity	0.615	NPC472112
Remote Similarity	0.6147	NPC287437
Remote Similarity	0.6147	NPC74413
Remote Similarity	0.6146	NPC313791
Remote Similarity	0.6146	NPC190296
Remote Similarity	0.6143	NPC472294
Remote Similarity	0.6143	NPC87755
Remote Similarity	0.6142	NPC325903
Remote Similarity	0.614	NPC473178
Remote Similarity	0.6139	NPC470508
Remote Similarity	0.6139	NPC471178
Remote Similarity	0.6135	NPC157583
Remote Similarity	0.6133	NPC46358
Remote Similarity	0.6127	NPC280548
Remote Similarity	0.6126	NPC469767
Remote Similarity	0.6126	NPC469779
Remote Similarity	0.6126	NPC469783
Remote Similarity	0.6126	NPC469768
Remote Similarity	0.6126	NPC2949
Remote Similarity	0.6126	NPC469780
Remote Similarity	0.6126	NPC469761
Remote Similarity	0.6126	NPC469784
Remote Similarity	0.6122	NPC24678
Remote Similarity	0.6122	NPC105818
Remote Similarity	0.6122	NPC53947
Remote Similarity	0.6119	NPC71079
Remote Similarity	0.6119	NPC252338
Remote Similarity	0.6114	NPC188387
Remote Similarity	0.6114	NPC473189
Remote Similarity	0.6114	NPC163421

Drug Structure

NPD6488 OpenBabel08211710072D 37 41 0 0 1 0 0 0 0 0999 V2000 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9155 -0.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7565 1.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1723 -0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0134 0.5733 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6691 -2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7076 0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2213 -0.4048 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 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4507 1.6026 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5827 -2.0685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -1.0739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 36 1 0 0 0 0 3 9 1 0 0 0 0 3 19 2 0 0 0 0 4 10 2 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 21 2 0 0 0 0 6 8 2 0 0 0 0 6 21 1 0 0 0 0 7 22 2 0 0 0 0 8 22 1 0 0 0 0 9 23 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 32 1 0 0 0 0 13 20 2 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 31 2 0 0 0 0 16 25 1 0 0 0 0 16 32 1 0 0 0 0 17 36 1 0 0 0 0 18 24 2 0 0 0 0 19 26 1 0 0 0 0 20 25 1 0 0 0 0 21 27 1 0 0 0 0 22 33 1 0 0 0 0 23 37 1 0 0 0 0 24 33 1 0 0 0 0 25 17 1 1 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 31 33 1 0 0 0 0 32 37 1 0 0 0 0 34 37 2 0 0 0 0 35 37 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	535.16
ALogP	1.5021
MLogP	3.11
XLogP	5.091
HDA	6
HBD	0
Rotatable Bonds	12
TPSA	72.29
RO5 Violation	1