NPASS drugs

Drug Information

Drug ID:	NPD7185
Drug Name:	Sch-207758
Molecular Formula:	C29H29ClN4O2
Canonical SMILES:	O=n1ccc(cc1)CC(=O)N1CCC(CC1)[C@H]1c2ncccc2CCc2c1c1c(C)c[nH]c1c(c2)Cl
Standard InCHI:	InChI=1S/C29H29ClN4O2/c1-18-17-32-29-23(30)16-22-5-4-21-3-2-10-31-28(21)27(26(22)25(18)29)20-8-11-33(12-9-20)24(35)15-19-6-13-34(36)14-7-19/h2-3,6-7,10,13-14,16-17,20,27,32H,4-5,8-9,11-12,15H2,1H3/t27-/m1/s1
Standard InCHIKey:	RHBHKMYAKIXENB-HHHXNRCGSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7185

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	568
0.1-0.2	5748
0.2-0.3	17655
0.3-0.4	3560
0.4-0.5	1383
0.5-0.6	1335
0.6-0.7	618
0.7-0.8	23
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	0.7424	NPC116961
Intermediate Similarity	0.7296	NPC44773
Intermediate Similarity	0.7296	NPC215584
Intermediate Similarity	0.7256	NPC471617
Intermediate Similarity	0.7245	NPC56765
Intermediate Similarity	0.7222	NPC90723
Intermediate Similarity	0.7198	NPC99939
Intermediate Similarity	0.7198	NPC308931
Intermediate Similarity	0.7156	NPC315617
Intermediate Similarity	0.7156	NPC316359
Intermediate Similarity	0.7143	NPC115049
Intermediate Similarity	0.7108	NPC280852
Intermediate Similarity	0.7087	NPC314919
Intermediate Similarity	0.7081	NPC94752
Intermediate Similarity	0.7079	NPC194411
Intermediate Similarity	0.7075	NPC316018
Intermediate Similarity	0.7075	NPC314058
Intermediate Similarity	0.7071	NPC318065
Intermediate Similarity	0.7071	NPC206819
Intermediate Similarity	0.7067	NPC228835
Intermediate Similarity	0.7064	NPC317701
Intermediate Similarity	0.7039	NPC11126
Intermediate Similarity	0.701	NPC161861
Remote Similarity	0.699	NPC68354
Remote Similarity	0.699	NPC470233
Remote Similarity	0.698	NPC56233
Remote Similarity	0.6976	NPC275305
Remote Similarity	0.6976	NPC37423
Remote Similarity	0.6948	NPC476460
Remote Similarity	0.6941	NPC476073
Remote Similarity	0.6935	NPC286427
Remote Similarity	0.6935	NPC236711
Remote Similarity	0.6923	NPC475288
Remote Similarity	0.6912	NPC32534
Remote Similarity	0.6905	NPC477003
Remote Similarity	0.69	NPC41257
Remote Similarity	0.69	NPC477591
Remote Similarity	0.6884	NPC51054
Remote Similarity	0.6884	NPC476464
Remote Similarity	0.6881	NPC271797
Remote Similarity	0.6881	NPC21174
Remote Similarity	0.6875	NPC176199
Remote Similarity	0.6875	NPC215795
Remote Similarity	0.6869	NPC200214
Remote Similarity	0.6857	NPC83381
Remote Similarity	0.6857	NPC470205
Remote Similarity	0.6853	NPC53947
Remote Similarity	0.6832	NPC194881
Remote Similarity	0.6825	NPC165495
Remote Similarity	0.6823	NPC32002
Remote Similarity	0.6823	NPC315348
Remote Similarity	0.6821	NPC470440
Remote Similarity	0.681	NPC470677
Remote Similarity	0.6808	NPC17059
Remote Similarity	0.6798	NPC478182
Remote Similarity	0.6794	NPC213468
Remote Similarity	0.6792	NPC133003
Remote Similarity	0.6784	NPC325903
Remote Similarity	0.6782	NPC229173
Remote Similarity	0.6776	NPC213629
Remote Similarity	0.677	NPC204303
Remote Similarity	0.6768	NPC33421
Remote Similarity	0.6767	NPC155444
Remote Similarity	0.6766	NPC216643
Remote Similarity	0.6761	NPC17273
Remote Similarity	0.6761	NPC135601
Remote Similarity	0.6761	NPC141612
Remote Similarity	0.6758	NPC34837
Remote Similarity	0.6751	NPC21605
Remote Similarity	0.6747	NPC472843
Remote Similarity	0.6744	NPC95783
Remote Similarity	0.6744	NPC324091
Remote Similarity	0.6736	NPC73767
Remote Similarity	0.6735	NPC314372
Remote Similarity	0.6733	NPC135141
Remote Similarity	0.6733	NPC92796
Remote Similarity	0.6733	NPC474880
Remote Similarity	0.6733	NPC221786
Remote Similarity	0.6731	NPC293216
Remote Similarity	0.6727	NPC201266
Remote Similarity	0.6727	NPC268744
Remote Similarity	0.6727	NPC474318
Remote Similarity	0.6727	NPC475914
Remote Similarity	0.6727	NPC220797
Remote Similarity	0.6727	NPC153123
Remote Similarity	0.6725	NPC470731
Remote Similarity	0.6718	NPC190296
Remote Similarity	0.6717	NPC321911
Remote Similarity	0.6716	NPC478184
Remote Similarity	0.6715	NPC201634
Remote Similarity	0.6712	NPC167710
Remote Similarity	0.6701	NPC469780
Remote Similarity	0.6701	NPC469761
Remote Similarity	0.6701	NPC288838
Remote Similarity	0.6701	NPC469783
Remote Similarity	0.6701	NPC469784
Remote Similarity	0.6701	NPC469767
Remote Similarity	0.6701	NPC469768
Remote Similarity	0.6701	NPC469779
Remote Similarity	0.6698	NPC321708
Remote Similarity	0.6697	NPC166209
Remote Similarity	0.6697	NPC269203
Remote Similarity	0.6697	NPC77241
Remote Similarity	0.6697	NPC13456
Remote Similarity	0.6697	NPC294693
Remote Similarity	0.6695	NPC191382
Remote Similarity	0.6695	NPC56109
Remote Similarity	0.6684	NPC169433
Remote Similarity	0.6683	NPC105818
Remote Similarity	0.6683	NPC24678
Remote Similarity	0.6683	NPC40070
Remote Similarity	0.6682	NPC171317
Remote Similarity	0.6682	NPC47190
Remote Similarity	0.6682	NPC265576
Remote Similarity	0.6667	NPC300183
Remote Similarity	0.6667	NPC469811
Remote Similarity	0.6667	NPC477065
Remote Similarity	0.6667	NPC145885
Remote Similarity	0.6667	NPC469766
Remote Similarity	0.6667	NPC157583
Remote Similarity	0.6667	NPC84827
Remote Similarity	0.6667	NPC14113
Remote Similarity	0.6667	NPC201380
Remote Similarity	0.6667	NPC179787
Remote Similarity	0.6651	NPC191415
Remote Similarity	0.6651	NPC326422
Remote Similarity	0.665	NPC293487
Remote Similarity	0.6649	NPC110126
Remote Similarity	0.6639	NPC315062
Remote Similarity	0.6636	NPC473763
Remote Similarity	0.6636	NPC134657
Remote Similarity	0.6636	NPC117244
Remote Similarity	0.6636	NPC227582
Remote Similarity	0.6635	NPC248462
Remote Similarity	0.6634	NPC317105
Remote Similarity	0.6632	NPC314102
Remote Similarity	0.6632	NPC84911
Remote Similarity	0.6632	NPC251722
Remote Similarity	0.6617	NPC469765
Remote Similarity	0.6617	NPC469760
Remote Similarity	0.6617	NPC259644
Remote Similarity	0.6617	NPC469763
Remote Similarity	0.6617	NPC73952
Remote Similarity	0.6617	NPC25008
Remote Similarity	0.6617	NPC469786
Remote Similarity	0.6617	NPC138842
Remote Similarity	0.6616	NPC63545
Remote Similarity	0.6609	NPC250835
Remote Similarity	0.6604	NPC16659
Remote Similarity	0.6597	NPC472844
Remote Similarity	0.6595	NPC477714
Remote Similarity	0.6593	NPC54420
Remote Similarity	0.6589	NPC467063
Remote Similarity	0.6588	NPC237188
Remote Similarity	0.6588	NPC284775
Remote Similarity	0.6588	NPC59269
Remote Similarity	0.6587	NPC474897
Remote Similarity	0.6585	NPC470203
Remote Similarity	0.6584	NPC80597
Remote Similarity	0.6584	NPC75540
Remote Similarity	0.6584	NPC211572
Remote Similarity	0.6584	NPC212376
Remote Similarity	0.6584	NPC70922
Remote Similarity	0.6583	NPC470111
Remote Similarity	0.6582	NPC476491
Remote Similarity	0.6582	NPC192712
Remote Similarity	0.658	NPC470732
Remote Similarity	0.658	NPC29886
Remote Similarity	0.658	NPC96102
Remote Similarity	0.658	NPC261195
Remote Similarity	0.6577	NPC74413
Remote Similarity	0.6575	NPC304203
Remote Similarity	0.657	NPC160105
Remote Similarity	0.657	NPC49954
Remote Similarity	0.657	NPC474561
Remote Similarity	0.657	NPC478183
Remote Similarity	0.6569	NPC475990
Remote Similarity	0.6569	NPC267853
Remote Similarity	0.6566	NPC159856
Remote Similarity	0.6557	NPC265710
Remote Similarity	0.6556	NPC316411
Remote Similarity	0.6555	NPC6982
Remote Similarity	0.6553	NPC194640
Remote Similarity	0.6553	NPC162799
Remote Similarity	0.6547	NPC252338
Remote Similarity	0.6546	NPC105127
Remote Similarity	0.6544	NPC103119
Remote Similarity	0.6542	NPC244897
Remote Similarity	0.6542	NPC102755
Remote Similarity	0.654	NPC267885
Remote Similarity	0.6538	NPC78020
Remote Similarity	0.6538	NPC63751
Remote Similarity	0.6538	NPC201700
Remote Similarity	0.6537	NPC122141
Remote Similarity	0.6537	NPC470204
Remote Similarity	0.6535	NPC162860
Remote Similarity	0.6532	NPC131887
Remote Similarity	0.653	NPC216550
Remote Similarity	0.653	NPC471386
Remote Similarity	0.6528	NPC62749

Drug Structure

NPD7185 OpenBabel08211711362D 37 42 0 0 1 0 0 0 0 0999 V2000 2.0935 -1.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4362 -6.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4806 -5.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 -4.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 -3.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 -3.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3805 -3.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7824 -1.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6485 -3.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 -5.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6485 -1.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5145 -2.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 -4.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3805 -4.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2465 -1.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 -2.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9928 -0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 -1.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2465 -2.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7824 -2.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2581 -4.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 -2.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3759 -1.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3805 -1.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0902 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9164 -3.1258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9911 -4.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 -0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 -0.5219 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9467 -4.4177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5145 -1.6258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2465 -4.6258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3805 -0.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2465 -5.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 0.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 13 1 0 0 0 0 6 19 2 0 0 0 0 7 14 2 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 31 2 0 0 0 0 11 33 1 0 0 0 0 12 33 1 0 0 0 0 13 34 2 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 25 1 0 0 0 0 21 28 2 0 0 0 0 22 26 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 33 1 0 0 0 0 24 35 2 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 27 20 1 1 0 0 0 27 28 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 32 37 1 0 0 0 0 34 36 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010349
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	500.20
ALogP	-0.5224
MLogP	3.88
XLogP	3.954
HDA	4
HBD	1
Rotatable Bonds	6
TPSA	74.45
RO5 Violation	0