NPASS drugs

Drug Information

Drug ID:	NPD6619
Drug Name:	Galeterone
Molecular Formula:	C26H32N2O
Canonical SMILES:	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2n2cnc3c2cccc3)C)C1)C
Standard InCHI:	InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1
Standard InCHIKey:	PAFKTGFSEFKSQG-PAASFTFBSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6619

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	335
0.1-0.2	1532
0.2-0.3	6825
0.3-0.4	16803
0.4-0.5	2967
0.5-0.6	1789
0.6-0.7	625
0.7-0.8	14
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	0.754	NPC151939
Intermediate Similarity	0.746	NPC300688
Intermediate Similarity	0.7312	NPC154293
Intermediate Similarity	0.7219	NPC201700
Intermediate Similarity	0.7196	NPC97525
Intermediate Similarity	0.7158	NPC317054
Intermediate Similarity	0.7081	NPC300238
Intermediate Similarity	0.7053	NPC126492
Intermediate Similarity	0.7047	NPC133261
Intermediate Similarity	0.7031	NPC472122
Intermediate Similarity	0.7031	NPC24594
Intermediate Similarity	0.7026	NPC19679
Intermediate Similarity	0.7019	NPC71238
Intermediate Similarity	0.701	NPC198339
Remote Similarity	0.6995	NPC469975
Remote Similarity	0.6995	NPC326575
Remote Similarity	0.6985	NPC95783
Remote Similarity	0.6954	NPC476341
Remote Similarity	0.6923	NPC114209
Remote Similarity	0.6923	NPC472105
Remote Similarity	0.6923	NPC187827
Remote Similarity	0.6919	NPC54981
Remote Similarity	0.6904	NPC165201
Remote Similarity	0.6893	NPC54537
Remote Similarity	0.6888	NPC302191
Remote Similarity	0.6884	NPC119700
Remote Similarity	0.6878	NPC311276
Remote Similarity	0.6862	NPC81229
Remote Similarity	0.6862	NPC255229
Remote Similarity	0.6853	NPC472110
Remote Similarity	0.6853	NPC472109
Remote Similarity	0.685	NPC34271
Remote Similarity	0.6845	NPC129721
Remote Similarity	0.6829	NPC265576
Remote Similarity	0.6812	NPC300183
Remote Similarity	0.6811	NPC472834
Remote Similarity	0.6808	NPC471603
Remote Similarity	0.68	NPC254762
Remote Similarity	0.6791	NPC469785
Remote Similarity	0.6769	NPC150048
Remote Similarity	0.6769	NPC203754
Remote Similarity	0.6761	NPC242923
Remote Similarity	0.6756	NPC158055
Remote Similarity	0.6755	NPC469762
Remote Similarity	0.6754	NPC477975
Remote Similarity	0.6753	NPC472123
Remote Similarity	0.6751	NPC15840
Remote Similarity	0.6734	NPC472294
Remote Similarity	0.6733	NPC206967
Remote Similarity	0.6718	NPC37423
Remote Similarity	0.6718	NPC275305
Remote Similarity	0.6718	NPC189812
Remote Similarity	0.6718	NPC329688
Remote Similarity	0.6703	NPC42483
Remote Similarity	0.6702	NPC40779
Remote Similarity	0.6701	NPC6093
Remote Similarity	0.6701	NPC158129
Remote Similarity	0.6698	NPC87755
Remote Similarity	0.6684	NPC469765
Remote Similarity	0.6684	NPC469763
Remote Similarity	0.6684	NPC73952
Remote Similarity	0.6684	NPC25008
Remote Similarity	0.6684	NPC469760
Remote Similarity	0.6684	NPC317430
Remote Similarity	0.6684	NPC259644
Remote Similarity	0.6684	NPC469786
Remote Similarity	0.6683	NPC472289
Remote Similarity	0.6683	NPC472108
Remote Similarity	0.6683	NPC139291
Remote Similarity	0.6667	NPC98715
Remote Similarity	0.6667	NPC34508
Remote Similarity	0.6667	NPC2497
Remote Similarity	0.6667	NPC473585
Remote Similarity	0.6651	NPC473362
Remote Similarity	0.6651	NPC166492
Remote Similarity	0.665	NPC205403
Remote Similarity	0.665	NPC231342
Remote Similarity	0.665	NPC3715
Remote Similarity	0.665	NPC68354
Remote Similarity	0.6649	NPC75540
Remote Similarity	0.6649	NPC164664
Remote Similarity	0.6649	NPC212376
Remote Similarity	0.6649	NPC476219
Remote Similarity	0.6649	NPC70922
Remote Similarity	0.6649	NPC211572
Remote Similarity	0.6649	NPC80597
Remote Similarity	0.6636	NPC251936
Remote Similarity	0.6636	NPC475422
Remote Similarity	0.6634	NPC474177
Remote Similarity	0.6633	NPC469938
Remote Similarity	0.6632	NPC98187
Remote Similarity	0.662	NPC258062
Remote Similarity	0.662	NPC127677
Remote Similarity	0.6618	NPC229332
Remote Similarity	0.6617	NPC163421
Remote Similarity	0.6617	NPC188387
Remote Similarity	0.6617	NPC101676
Remote Similarity	0.6617	NPC62510
Remote Similarity	0.6616	NPC213468
Remote Similarity	0.6616	NPC215795
Remote Similarity	0.6616	NPC176199
Remote Similarity	0.6614	NPC51054
Remote Similarity	0.6605	NPC320968
Remote Similarity	0.6604	NPC475288
Remote Similarity	0.6601	NPC173028
Remote Similarity	0.6601	NPC65215
Remote Similarity	0.66	NPC48938
Remote Similarity	0.6596	NPC200743
Remote Similarity	0.6587	NPC477041
Remote Similarity	0.6587	NPC477044
Remote Similarity	0.6582	NPC477976
Remote Similarity	0.6578	NPC69843
Remote Similarity	0.6573	NPC46225
Remote Similarity	0.6573	NPC225821
Remote Similarity	0.657	NPC11445
Remote Similarity	0.6564	NPC194411
Remote Similarity	0.6561	NPC471506
Remote Similarity	0.6561	NPC476297
Remote Similarity	0.6559	NPC470111
Remote Similarity	0.6556	NPC216159
Remote Similarity	0.6555	NPC477045
Remote Similarity	0.6552	NPC472323
Remote Similarity	0.6552	NPC204565
Remote Similarity	0.6548	NPC472586
Remote Similarity	0.6546	NPC474561
Remote Similarity	0.6546	NPC49954
Remote Similarity	0.6546	NPC160105
Remote Similarity	0.6545	NPC308906
Remote Similarity	0.6544	NPC475602
Remote Similarity	0.6544	NPC282247
Remote Similarity	0.6538	NPC104483
Remote Similarity	0.6535	NPC265111
Remote Similarity	0.6535	NPC476319
Remote Similarity	0.6533	NPC270009
Remote Similarity	0.6531	NPC476688
Remote Similarity	0.6531	NPC105758
Remote Similarity	0.6531	NPC476686
Remote Similarity	0.6528	NPC469813
Remote Similarity	0.6528	NPC78375
Remote Similarity	0.6528	NPC476446
Remote Similarity	0.6528	NPC478182
Remote Similarity	0.6524	NPC249150
Remote Similarity	0.6524	NPC49196
Remote Similarity	0.6524	NPC81654
Remote Similarity	0.6524	NPC79129
Remote Similarity	0.6524	NPC313985
Remote Similarity	0.6524	NPC195461
Remote Similarity	0.6522	NPC20144
Remote Similarity	0.6522	NPC280638
Remote Similarity	0.6522	NPC157828
Remote Similarity	0.6522	NPC181502
Remote Similarity	0.6522	NPC85066
Remote Similarity	0.6522	NPC195239
Remote Similarity	0.6522	NPC133366
Remote Similarity	0.6517	NPC472104
Remote Similarity	0.6515	NPC134586
Remote Similarity	0.6515	NPC121903
Remote Similarity	0.6513	NPC63751
Remote Similarity	0.6507	NPC102008
Remote Similarity	0.6507	NPC50503
Remote Similarity	0.6505	NPC47190
Remote Similarity	0.6502	NPC474707
Remote Similarity	0.6497	NPC208060
Remote Similarity	0.6495	NPC470508
Remote Similarity	0.6492	NPC286427
Remote Similarity	0.6489	NPC476492
Remote Similarity	0.6484	NPC203614
Remote Similarity	0.6484	NPC204491
Remote Similarity	0.6482	NPC211997
Remote Similarity	0.6482	NPC293472
Remote Similarity	0.6479	NPC477043
Remote Similarity	0.6479	NPC470500
Remote Similarity	0.6477	NPC470203
Remote Similarity	0.6474	NPC120070
Remote Similarity	0.6473	NPC98371
Remote Similarity	0.6473	NPC313884
Remote Similarity	0.6471	NPC527
Remote Similarity	0.6471	NPC144474
Remote Similarity	0.6471	NPC133782
Remote Similarity	0.6471	NPC317030
Remote Similarity	0.6471	NPC250178
Remote Similarity	0.6468	NPC144114
Remote Similarity	0.6468	NPC233936
Remote Similarity	0.6468	NPC477891
Remote Similarity	0.6468	NPC113626
Remote Similarity	0.6468	NPC192270
Remote Similarity	0.6468	NPC54744
Remote Similarity	0.6462	NPC54988
Remote Similarity	0.6462	NPC49217
Remote Similarity	0.6462	NPC123019
Remote Similarity	0.6458	NPC230869
Remote Similarity	0.6458	NPC41257
Remote Similarity	0.6456	NPC117244
Remote Similarity	0.6456	NPC473763
Remote Similarity	0.6455	NPC238945
Remote Similarity	0.6453	NPC79062
Remote Similarity	0.6453	NPC472107
Remote Similarity	0.645	NPC472443
Remote Similarity	0.645	NPC30540
Remote Similarity	0.6443	NPC194640

Drug Structure

NPD6619 OpenBabel08211710072D 30 35 0 0 1 0 0 0 0 0999 V2000 1.6627 1.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7963 2.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5865 2.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8012 1.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8464 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3869 2.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 1.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 2.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2342 1.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6489 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 2.4445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6935 0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8465 -0.4887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6935 0.9784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4841 1.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5914 0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 -0.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 1.4674 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 -3.1376 0.6418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6933 -0.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0804 2.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 3.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 22 2 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 17 2 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 24 2 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 27 2 0 0 0 0 16 28 1 0 0 0 0 17 25 1 0 0 0 0 18 29 1 6 0 0 0 19 8 1 1 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 26 1 6 0 0 0 21 25 1 6 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 1 1 6 0 0 0 26 2 1 6 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002250
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11188409
ChEBI
CAS Number

Drug Properties

Molecular Weight	388.25
ALogP	0.245
MLogP	3.99
XLogP	6.148
HDA	3
HBD	1
Rotatable Bonds	4
TPSA	38.05
RO5 Violation	1