NPASS drugs

Drug Information

Drug ID:	NPD6481
Drug Name:
Molecular Formula:	C26H25BrN4O3
Canonical SMILES:	OC(=O)[C@@H](NC1=C(Br)C(=O)C21CCCCC2)Cc1ccc(cc1)Nc1nccc2c1cncc2
Standard InCHI:	InChI=1S/C26H25BrN4O3/c27-21-22(26(23(21)32)10-2-1-3-11-26)31-20(25(33)34)14-16-4-6-18(7-5-16)30-24-19-15-28-12-8-17(19)9-13-29-24/h4-9,12-13,15,20,31H,1-3,10-11,14H2,(H,29,30)(H,33,34)/t20-/m0/s1
Standard InCHIKey:	KYHVWHYLKOHLKA-FQEVSTJZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6481

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	322
0.1-0.2	2043
0.2-0.3	11574
0.3-0.4	12653
0.4-0.5	1869
0.5-0.6	1734
0.6-0.7	682
0.7-0.8	13
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	0.724	NPC177996
Intermediate Similarity	0.724	NPC147983
Intermediate Similarity	0.7182	NPC471193
Intermediate Similarity	0.7182	NPC471194
Intermediate Similarity	0.7143	NPC157583
Intermediate Similarity	0.7136	NPC72956
Intermediate Similarity	0.7136	NPC467063
Intermediate Similarity	0.7104	NPC6865
Intermediate Similarity	0.7104	NPC153980
Intermediate Similarity	0.7081	NPC321708
Intermediate Similarity	0.7009	NPC471192
Intermediate Similarity	0.7005	NPC328318
Intermediate Similarity	0.7005	NPC328596
Remote Similarity	0.6942	NPC248041
Remote Similarity	0.6942	NPC283219
Remote Similarity	0.6942	NPC213468
Remote Similarity	0.6942	NPC126709
Remote Similarity	0.6941	NPC88115
Remote Similarity	0.693	NPC262898
Remote Similarity	0.6923	NPC116555
Remote Similarity	0.692	NPC317752
Remote Similarity	0.6919	NPC255909
Remote Similarity	0.6919	NPC103119
Remote Similarity	0.6912	NPC477976
Remote Similarity	0.6909	NPC317373
Remote Similarity	0.6903	NPC267811
Remote Similarity	0.6901	NPC216550
Remote Similarity	0.6898	NPC34837
Remote Similarity	0.6893	NPC237188
Remote Similarity	0.6884	NPC179701
Remote Similarity	0.688	NPC935
Remote Similarity	0.688	NPC267078
Remote Similarity	0.6878	NPC203468
Remote Similarity	0.6878	NPC149155
Remote Similarity	0.6878	NPC110500
Remote Similarity	0.6875	NPC318299
Remote Similarity	0.6875	NPC470702
Remote Similarity	0.6875	NPC473218
Remote Similarity	0.6864	NPC473376
Remote Similarity	0.6864	NPC327592
Remote Similarity	0.6862	NPC295452
Remote Similarity	0.6862	NPC171393
Remote Similarity	0.6853	NPC476491
Remote Similarity	0.6851	NPC474357
Remote Similarity	0.6849	NPC106757
Remote Similarity	0.6845	NPC267885
Remote Similarity	0.6844	NPC470703
Remote Similarity	0.6828	NPC469727
Remote Similarity	0.6825	NPC94752
Remote Similarity	0.6825	NPC235684
Remote Similarity	0.6822	NPC47190
Remote Similarity	0.6812	NPC145885
Remote Similarity	0.6812	NPC14113
Remote Similarity	0.6812	NPC84827
Remote Similarity	0.681	NPC285923
Remote Similarity	0.6798	NPC473310
Remote Similarity	0.6795	NPC116622
Remote Similarity	0.6795	NPC477175
Remote Similarity	0.6795	NPC470730
Remote Similarity	0.6784	NPC470731
Remote Similarity	0.6774	NPC167710
Remote Similarity	0.6766	NPC470323
Remote Similarity	0.6766	NPC475969
Remote Similarity	0.6766	NPC475859
Remote Similarity	0.6758	NPC252338
Remote Similarity	0.6757	NPC472064
Remote Similarity	0.6744	NPC473342
Remote Similarity	0.6744	NPC477167
Remote Similarity	0.6743	NPC265576
Remote Similarity	0.6737	NPC165743
Remote Similarity	0.6726	NPC207020
Remote Similarity	0.6724	NPC229893
Remote Similarity	0.6724	NPC476817
Remote Similarity	0.6715	NPC469938
Remote Similarity	0.6707	NPC74619
Remote Similarity	0.6697	NPC227582
Remote Similarity	0.6697	NPC476874
Remote Similarity	0.6696	NPC54744
Remote Similarity	0.6683	NPC78020
Remote Similarity	0.6682	NPC157828
Remote Similarity	0.6682	NPC195239
Remote Similarity	0.6667	NPC62749
Remote Similarity	0.6652	NPC475736
Remote Similarity	0.6652	NPC281049
Remote Similarity	0.6652	NPC243850
Remote Similarity	0.6652	NPC64216
Remote Similarity	0.6651	NPC15573
Remote Similarity	0.6651	NPC183662
Remote Similarity	0.6651	NPC284775
Remote Similarity	0.6651	NPC11445
Remote Similarity	0.6651	NPC217372
Remote Similarity	0.6619	NPC55772
Remote Similarity	0.6619	NPC219336
Remote Similarity	0.6617	NPC74357
Remote Similarity	0.6607	NPC471191
Remote Similarity	0.6607	NPC472065
Remote Similarity	0.6607	NPC475288
Remote Similarity	0.6602	NPC63751
Remote Similarity	0.6595	NPC272174
Remote Similarity	0.6594	NPC237740
Remote Similarity	0.6593	NPC478158
Remote Similarity	0.6593	NPC472070
Remote Similarity	0.6591	NPC474916
Remote Similarity	0.659	NPC304187
Remote Similarity	0.659	NPC477166
Remote Similarity	0.6585	NPC477975
Remote Similarity	0.6584	NPC213914
Remote Similarity	0.6582	NPC470729
Remote Similarity	0.6582	NPC477176
Remote Similarity	0.6581	NPC130570
Remote Similarity	0.6575	NPC472116
Remote Similarity	0.6575	NPC128244
Remote Similarity	0.6573	NPC228835
Remote Similarity	0.6573	NPC471536
Remote Similarity	0.6573	NPC477003
Remote Similarity	0.6571	NPC59269
Remote Similarity	0.6565	NPC470732
Remote Similarity	0.6561	NPC477004
Remote Similarity	0.6561	NPC237414
Remote Similarity	0.656	NPC326422
Remote Similarity	0.656	NPC304203
Remote Similarity	0.6557	NPC191415
Remote Similarity	0.6555	NPC474877
Remote Similarity	0.6555	NPC477177
Remote Similarity	0.6555	NPC477112
Remote Similarity	0.655	NPC282247
Remote Similarity	0.6547	NPC472063
Remote Similarity	0.6547	NPC472062
Remote Similarity	0.6547	NPC472069
Remote Similarity	0.6547	NPC193761
Remote Similarity	0.6544	NPC473763
Remote Similarity	0.6544	NPC476460
Remote Similarity	0.6544	NPC117244
Remote Similarity	0.654	NPC156003
Remote Similarity	0.6538	NPC312942
Remote Similarity	0.6538	NPC327095
Remote Similarity	0.6535	NPC82370
Remote Similarity	0.6535	NPC54981
Remote Similarity	0.6534	NPC63109
Remote Similarity	0.653	NPC289299
Remote Similarity	0.653	NPC57994
Remote Similarity	0.6525	NPC77101
Remote Similarity	0.6522	NPC478157
Remote Similarity	0.6518	NPC317701
Remote Similarity	0.6514	NPC272458
Remote Similarity	0.6513	NPC69843
Remote Similarity	0.6512	NPC141612
Remote Similarity	0.6512	NPC135601
Remote Similarity	0.6512	NPC17273
Remote Similarity	0.6511	NPC40455
Remote Similarity	0.6509	NPC79777
Remote Similarity	0.6507	NPC477413
Remote Similarity	0.65	NPC63279
Remote Similarity	0.6496	NPC473317
Remote Similarity	0.6496	NPC474896
Remote Similarity	0.6495	NPC207851
Remote Similarity	0.6493	NPC111275
Remote Similarity	0.6486	NPC284338
Remote Similarity	0.6485	NPC209362
Remote Similarity	0.6483	NPC19170
Remote Similarity	0.6482	NPC477974
Remote Similarity	0.6481	NPC317030
Remote Similarity	0.6481	NPC17059
Remote Similarity	0.6481	NPC278434
Remote Similarity	0.6476	NPC266249
Remote Similarity	0.6473	NPC41717
Remote Similarity	0.6473	NPC297642
Remote Similarity	0.6473	NPC260900
Remote Similarity	0.6468	NPC31097
Remote Similarity	0.6466	NPC477715
Remote Similarity	0.6466	NPC27041
Remote Similarity	0.6465	NPC15102
Remote Similarity	0.6462	NPC248462
Remote Similarity	0.6462	NPC11126
Remote Similarity	0.6458	NPC200553
Remote Similarity	0.6458	NPC89987
Remote Similarity	0.6458	NPC279189
Remote Similarity	0.6457	NPC23420
Remote Similarity	0.6457	NPC106771
Remote Similarity	0.6457	NPC303820
Remote Similarity	0.6457	NPC205254
Remote Similarity	0.6456	NPC103687
Remote Similarity	0.6456	NPC132631
Remote Similarity	0.6456	NPC274981
Remote Similarity	0.6455	NPC202812
Remote Similarity	0.6453	NPC474195
Remote Similarity	0.6449	NPC143533
Remote Similarity	0.6444	NPC98715
Remote Similarity	0.6442	NPC70949
Remote Similarity	0.6441	NPC52557
Remote Similarity	0.6441	NPC474389
Remote Similarity	0.6438	NPC477714
Remote Similarity	0.6435	NPC118084
Remote Similarity	0.6435	NPC75634
Remote Similarity	0.6432	NPC234403
Remote Similarity	0.6432	NPC323927
Remote Similarity	0.6432	NPC469896
Remote Similarity	0.6432	NPC182940
Remote Similarity	0.6432	NPC473362
Remote Similarity	0.6432	NPC471997

Drug Structure

NPD6481 OpenBabel08211710072D 37 41 0 0 1 0 0 0 0 0999 V2000 -1.4142 2.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6049 0.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1566 1.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1225 2.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2450 4.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5720 4.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9522 3.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6061 4.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7274 2.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2791 3.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8296 1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0203 2.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -0.4483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 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 -6.0544 2.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -1.1554 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 1.7071 -0.7071 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -8.6933 2.3294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3473 3.2259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7956 1.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -0.7071 0.0000 N 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 -3.3461 -0.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 -2.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5027 0.8458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -1.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 -2.8284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 16 2 0 0 0 0 5 7 2 0 0 0 0 5 16 1 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 17 2 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 26 1 0 0 0 0 11 26 1 0 0 0 0 12 28 2 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 17 19 1 0 0 0 0 18 30 1 0 0 0 0 19 24 1 0 0 0 0 20 14 1 6 0 0 0 20 25 1 0 0 0 0 20 31 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 22 31 1 0 0 0 0 23 26 1 0 0 0 0 23 32 2 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 33 2 0 0 0 0 25 34 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 34 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000743
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10186367
ChEBI
CAS Number

Drug Properties

Molecular Weight	520.11
ALogP	-2.0744
MLogP	3.44
XLogP	5.3
HDA	7
HBD	3
Rotatable Bonds	9
TPSA	104.21
RO5 Violation	1