NPASS drugs

Drug Information

Drug ID:	NPD6241
Drug Name:	antiandrogens (prostate cancer), Endoceutics
Molecular Formula:	C25H27FN2O2
Canonical SMILES:	N#Cc1ccc2c(c1F)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)Cc1ccn(=O)cc1)C
Standard InCHI:	InChI=1S/C25H27FN2O2/c1-24-10-6-19-18-3-2-17(15-27)23(26)21(18)5-4-20(19)22(24)7-11-25(24,29)14-16-8-12-28(30)13-9-16/h2-3,8-9,12-13,19-20,22,29H,4-7,10-11,14H2,1H3/t19-,20-,22+,24+,25-/m1/s1
Standard InCHIKey:	YKLVHERADAJQQV-NGQKKBAQSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6241

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	332
0.1-0.2	1680
0.2-0.3	7106
0.3-0.4	15794
0.4-0.5	3736
0.5-0.6	1581
0.6-0.7	650
0.7-0.8	11
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	0.7898	NPC98187
Intermediate Similarity	0.7348	NPC477975
Intermediate Similarity	0.7167	NPC129721
Intermediate Similarity	0.7159	NPC477974
Intermediate Similarity	0.7143	NPC471997
Intermediate Similarity	0.7113	NPC95783
Intermediate Similarity	0.7108	NPC471313
Intermediate Similarity	0.7108	NPC471311
Intermediate Similarity	0.7104	NPC473057
Intermediate Similarity	0.7037	NPC151939
Intermediate Similarity	0.7026	NPC3715
Remote Similarity	0.6973	NPC471178
Remote Similarity	0.6968	NPC477976
Remote Similarity	0.6963	NPC300688
Remote Similarity	0.6941	NPC324611
Remote Similarity	0.6931	NPC139763
Remote Similarity	0.6919	NPC103230
Remote Similarity	0.6898	NPC201700
Remote Similarity	0.6891	NPC19679
Remote Similarity	0.6867	NPC290094
Remote Similarity	0.6845	NPC474561
Remote Similarity	0.6845	NPC108469
Remote Similarity	0.6845	NPC49954
Remote Similarity	0.6828	NPC97367
Remote Similarity	0.6828	NPC194640
Remote Similarity	0.6828	NPC474217
Remote Similarity	0.6813	NPC138842
Remote Similarity	0.6809	NPC63751
Remote Similarity	0.6806	NPC203754
Remote Similarity	0.6806	NPC150048
Remote Similarity	0.6774	NPC71079
Remote Similarity	0.6774	NPC59779
Remote Similarity	0.6774	NPC471177
Remote Similarity	0.6774	NPC124542
Remote Similarity	0.6755	NPC160105
Remote Similarity	0.6746	NPC202957
Remote Similarity	0.6746	NPC169625
Remote Similarity	0.6743	NPC471312
Remote Similarity	0.6742	NPC477977
Remote Similarity	0.6739	NPC51054
Remote Similarity	0.6736	NPC248462
Remote Similarity	0.6736	NPC213468
Remote Similarity	0.6733	NPC229332
Remote Similarity	0.6725	NPC329896
Remote Similarity	0.6725	NPC475090
Remote Similarity	0.6725	NPC475105
Remote Similarity	0.6715	NPC475288
Remote Similarity	0.6706	NPC212125
Remote Similarity	0.6704	NPC471323
Remote Similarity	0.6684	NPC282231
Remote Similarity	0.6683	NPC475835
Remote Similarity	0.6667	NPC89490
Remote Similarity	0.6667	NPC278366
Remote Similarity	0.6667	NPC329541
Remote Similarity	0.6667	NPC91958
Remote Similarity	0.6667	NPC127730
Remote Similarity	0.6667	NPC41257
Remote Similarity	0.6667	NPC289786
Remote Similarity	0.6667	NPC470474
Remote Similarity	0.6667	NPC143603
Remote Similarity	0.665	NPC473763
Remote Similarity	0.665	NPC117244
Remote Similarity	0.665	NPC62510
Remote Similarity	0.6649	NPC311276
Remote Similarity	0.6649	NPC158129
Remote Similarity	0.6636	NPC6981
Remote Similarity	0.6635	NPC470164
Remote Similarity	0.6635	NPC323345
Remote Similarity	0.6634	NPC470279
Remote Similarity	0.6631	NPC279918
Remote Similarity	0.663	NPC469765
Remote Similarity	0.663	NPC469763
Remote Similarity	0.663	NPC259644
Remote Similarity	0.663	NPC73952
Remote Similarity	0.663	NPC469760
Remote Similarity	0.663	NPC469786
Remote Similarity	0.663	NPC25008
Remote Similarity	0.662	NPC250835
Remote Similarity	0.6615	NPC471294
Remote Similarity	0.6615	NPC314603
Remote Similarity	0.6614	NPC85918
Remote Similarity	0.6613	NPC286427
Remote Similarity	0.6608	NPC278451
Remote Similarity	0.6605	NPC294579
Remote Similarity	0.6605	NPC144779
Remote Similarity	0.6604	NPC476467
Remote Similarity	0.6599	NPC165201
Remote Similarity	0.6598	NPC59269
Remote Similarity	0.6598	NPC326575
Remote Similarity	0.6597	NPC194411
Remote Similarity	0.6595	NPC212376
Remote Similarity	0.6595	NPC80597
Remote Similarity	0.6595	NPC211572
Remote Similarity	0.6595	NPC75540
Remote Similarity	0.6595	NPC70922
Remote Similarity	0.6591	NPC285411
Remote Similarity	0.6591	NPC14116
Remote Similarity	0.659	NPC315320
Remote Similarity	0.6589	NPC477907
Remote Similarity	0.6589	NPC42678
Remote Similarity	0.6589	NPC477909
Remote Similarity	0.6587	NPC289086
Remote Similarity	0.6583	NPC317030
Remote Similarity	0.6583	NPC204565
Remote Similarity	0.6574	NPC301368
Remote Similarity	0.6574	NPC84815
Remote Similarity	0.6571	NPC63041
Remote Similarity	0.6564	NPC133261
Remote Similarity	0.6561	NPC134384
Remote Similarity	0.6561	NPC311196
Remote Similarity	0.6558	NPC477908
Remote Similarity	0.6558	NPC206343
Remote Similarity	0.6554	NPC251722
Remote Similarity	0.6554	NPC150259
Remote Similarity	0.6554	NPC314102
Remote Similarity	0.6552	NPC133366
Remote Similarity	0.6552	NPC256893
Remote Similarity	0.655	NPC173028
Remote Similarity	0.655	NPC65215
Remote Similarity	0.6546	NPC472122
Remote Similarity	0.6546	NPC24594
Remote Similarity	0.6546	NPC134586
Remote Similarity	0.654	NPC48042
Remote Similarity	0.654	NPC472550
Remote Similarity	0.654	NPC304179
Remote Similarity	0.6531	NPC198339
Remote Similarity	0.6528	NPC97525
Remote Similarity	0.6528	NPC62367
Remote Similarity	0.6526	NPC251160
Remote Similarity	0.6526	NPC292517
Remote Similarity	0.6524	NPC469762
Remote Similarity	0.652	NPC473053
Remote Similarity	0.6517	NPC169433
Remote Similarity	0.6515	NPC165495
Remote Similarity	0.6513	NPC248454
Remote Similarity	0.6513	NPC64436
Remote Similarity	0.6513	NPC211997
Remote Similarity	0.6513	NPC68354
Remote Similarity	0.6512	NPC306397
Remote Similarity	0.651	NPC280548
Remote Similarity	0.6508	NPC16667
Remote Similarity	0.6507	NPC477043
Remote Similarity	0.6506	NPC240136
Remote Similarity	0.6506	NPC297486
Remote Similarity	0.6506	NPC471402
Remote Similarity	0.6505	NPC207726
Remote Similarity	0.6503	NPC470111
Remote Similarity	0.6502	NPC474177
Remote Similarity	0.65	NPC119700
Remote Similarity	0.6498	NPC472555
Remote Similarity	0.6498	NPC216428
Remote Similarity	0.6497	NPC302191
Remote Similarity	0.6497	NPC29702
Remote Similarity	0.6495	NPC275305
Remote Similarity	0.6495	NPC37423
Remote Similarity	0.6492	NPC54988
Remote Similarity	0.6489	NPC230869
Remote Similarity	0.6489	NPC56765
Remote Similarity	0.6488	NPC232130
Remote Similarity	0.6486	NPC470233
Remote Similarity	0.6484	NPC86288
Remote Similarity	0.6484	NPC127026
Remote Similarity	0.6484	NPC127720
Remote Similarity	0.6482	NPC476319
Remote Similarity	0.648	NPC232340
Remote Similarity	0.6474	NPC40779
Remote Similarity	0.6474	NPC469541
Remote Similarity	0.6471	NPC285469
Remote Similarity	0.6471	NPC469785
Remote Similarity	0.6468	NPC34271
Remote Similarity	0.6465	NPC4421
Remote Similarity	0.6459	NPC477135
Remote Similarity	0.6458	NPC154293
Remote Similarity	0.6456	NPC477044
Remote Similarity	0.6456	NPC265576
Remote Similarity	0.6456	NPC477041
Remote Similarity	0.6455	NPC255229
Remote Similarity	0.6455	NPC215584
Remote Similarity	0.6455	NPC44773
Remote Similarity	0.6455	NPC471980
Remote Similarity	0.6455	NPC81229
Remote Similarity	0.6453	NPC133140
Remote Similarity	0.6453	NPC195268
Remote Similarity	0.6453	NPC47190
Remote Similarity	0.645	NPC474707
Remote Similarity	0.6449	NPC280473
Remote Similarity	0.6449	NPC323551
Remote Similarity	0.6449	NPC472553
Remote Similarity	0.6447	NPC187827
Remote Similarity	0.6447	NPC472105
Remote Similarity	0.6443	NPC259545
Remote Similarity	0.6439	NPC11445
Remote Similarity	0.6439	NPC231342
Remote Similarity	0.6438	NPC477912
Remote Similarity	0.6435	NPC470306
Remote Similarity	0.6435	NPC30570
Remote Similarity	0.6433	NPC476322
Remote Similarity	0.6425	NPC477045
Remote Similarity	0.6425	NPC328154
Remote Similarity	0.642	NPC322488

Drug Structure

NPD6241 OpenBabel08211709092D 31 35 0 0 1 0 0 0 0 0999 V2000 0.0308 -0.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2354 -3.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3884 -2.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3887 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2360 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6946 -1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 1.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 -2.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2863 -1.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8473 -1.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1663 -3.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 -2.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 -0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9295 -3.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 -1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0827 -2.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3887 -1.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 -1.4679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5414 -0.4895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2360 -1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 -0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0830 -1.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8473 -0.4892 0.0000 C 0 0 2 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 -5.9502 -1.4560 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9294 -4.4015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 -3.3567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 0.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 -4.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 1.4447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 5 21 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 28 2 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 27 3 0 0 0 0 17 23 2 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 6 1 6 0 0 0 19 20 1 0 0 0 0 20 4 1 1 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 6 0 0 0 23 26 1 0 0 0 0 24 25 1 1 0 0 0 25 14 1 1 0 0 0 25 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010384
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	406.21
ALogP	1.1118
MLogP	3.66
XLogP	5.074
HDA	2
HBD	1
Rotatable Bonds	5
TPSA	69.48
RO5 Violation	1