NPASS drugs

Drug Information

Drug ID:	NPD7709
Drug Name:	ONT-093
Molecular Formula:	C32H38N4O
Canonical SMILES:	CCOC/C=C/c1ccc(cc1)c1[nH]c(c(n1)c1ccc(cc1)NC(C)C)c1ccc(cc1)NC(C)C
Standard InCHI:	InChI=1S/C32H38N4O/c1-6-37-21-7-8-24-9-11-27(12-10-24)32-35-30(25-13-17-28(18-14-25)33-22(2)3)31(36-32)26-15-19-29(20-16-26)34-23(4)5/h7-20,22-23,33-34H,6,21H2,1-5H3,(H,35,36)/b8-7+
Standard InCHIKey:	RSJCLODJSVZNQA-BQYQJAHWSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7709

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	499
0.1-0.2	4016
0.2-0.3	14125
0.3-0.4	8110
0.4-0.5	2136
0.5-0.6	1387
0.6-0.7	601
0.7-0.8	16
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	0.7849	NPC114209
Intermediate Similarity	0.7473	NPC317054
Intermediate Similarity	0.7437	NPC469308
Intermediate Similarity	0.7429	NPC204141
Intermediate Similarity	0.7403	NPC300238
Intermediate Similarity	0.7322	NPC470203
Intermediate Similarity	0.7268	NPC470204
Intermediate Similarity	0.7267	NPC216159
Intermediate Similarity	0.7246	NPC471603
Intermediate Similarity	0.7143	NPC476219
Intermediate Similarity	0.7119	NPC42483
Intermediate Similarity	0.7081	NPC122141
Intermediate Similarity	0.7049	NPC476297
Intermediate Similarity	0.7029	NPC125746
Intermediate Similarity	0.7017	NPC282531
Intermediate Similarity	0.7006	NPC115611
Remote Similarity	0.6995	NPC325903
Remote Similarity	0.6972	NPC187145
Remote Similarity	0.6971	NPC325252
Remote Similarity	0.6948	NPC267811
Remote Similarity	0.694	NPC469975
Remote Similarity	0.6935	NPC474880
Remote Similarity	0.6935	NPC475990
Remote Similarity	0.6935	NPC221786
Remote Similarity	0.6931	NPC49217
Remote Similarity	0.6915	NPC247987
Remote Similarity	0.691	NPC284635
Remote Similarity	0.6898	NPC229173
Remote Similarity	0.689	NPC116555
Remote Similarity	0.6885	NPC24678
Remote Similarity	0.6885	NPC105818
Remote Similarity	0.6875	NPC218268
Remote Similarity	0.6872	NPC16659
Remote Similarity	0.6865	NPC470507
Remote Similarity	0.6865	NPC38736
Remote Similarity	0.6854	NPC88097
Remote Similarity	0.6845	NPC92796
Remote Similarity	0.6845	NPC135141
Remote Similarity	0.6837	NPC307191
Remote Similarity	0.6831	NPC37548
Remote Similarity	0.6831	NPC321911
Remote Similarity	0.6825	NPC472587
Remote Similarity	0.6821	NPC176199
Remote Similarity	0.6821	NPC265710
Remote Similarity	0.6821	NPC215795
Remote Similarity	0.6818	NPC198988
Remote Similarity	0.6818	NPC473189
Remote Similarity	0.6813	NPC143872
Remote Similarity	0.68	NPC473930
Remote Similarity	0.6793	NPC33421
Remote Similarity	0.6778	NPC469766
Remote Similarity	0.6776	NPC179787
Remote Similarity	0.6776	NPC469811
Remote Similarity	0.6776	NPC201380
Remote Similarity	0.6772	NPC225018
Remote Similarity	0.6771	NPC474897
Remote Similarity	0.6769	NPC240088
Remote Similarity	0.6769	NPC473380
Remote Similarity	0.6768	NPC284678
Remote Similarity	0.676	NPC312092
Remote Similarity	0.6758	NPC470440
Remote Similarity	0.6745	NPC126066
Remote Similarity	0.6743	NPC179365
Remote Similarity	0.6743	NPC475450
Remote Similarity	0.6739	NPC124005
Remote Similarity	0.6737	NPC8104
Remote Similarity	0.6737	NPC317105
Remote Similarity	0.6735	NPC6093
Remote Similarity	0.6729	NPC282247
Remote Similarity	0.6722	NPC469767
Remote Similarity	0.6722	NPC469783
Remote Similarity	0.6722	NPC469768
Remote Similarity	0.6722	NPC469779
Remote Similarity	0.6722	NPC469780
Remote Similarity	0.6722	NPC469761
Remote Similarity	0.6722	NPC469784
Remote Similarity	0.6721	NPC63545
Remote Similarity	0.6721	NPC129042
Remote Similarity	0.672	NPC215584
Remote Similarity	0.672	NPC44773
Remote Similarity	0.6718	NPC280852
Remote Similarity	0.6703	NPC53947
Remote Similarity	0.6703	NPC242556
Remote Similarity	0.6686	NPC22079
Remote Similarity	0.6685	NPC473868
Remote Similarity	0.6685	NPC21605
Remote Similarity	0.6685	NPC63157
Remote Similarity	0.6684	NPC80597
Remote Similarity	0.6684	NPC75540
Remote Similarity	0.6684	NPC70922
Remote Similarity	0.6684	NPC211572
Remote Similarity	0.6684	NPC212376
Remote Similarity	0.6684	NPC120070
Remote Similarity	0.6682	NPC130570
Remote Similarity	0.6667	NPC56765
Remote Similarity	0.6667	NPC318065
Remote Similarity	0.6667	NPC159856
Remote Similarity	0.6667	NPC37423
Remote Similarity	0.6667	NPC41257
Remote Similarity	0.6667	NPC314372
Remote Similarity	0.6667	NPC275305
Remote Similarity	0.6667	NPC206819
Remote Similarity	0.6651	NPC71238
Remote Similarity	0.6649	NPC184476
Remote Similarity	0.6649	NPC311276
Remote Similarity	0.6649	NPC21174
Remote Similarity	0.6649	NPC187951
Remote Similarity	0.6649	NPC469785
Remote Similarity	0.6649	NPC271797
Remote Similarity	0.6648	NPC190296
Remote Similarity	0.6647	NPC250361
Remote Similarity	0.6634	NPC195314
Remote Similarity	0.6632	NPC473320
Remote Similarity	0.6632	NPC317430
Remote Similarity	0.6631	NPC469760
Remote Similarity	0.6631	NPC469763
Remote Similarity	0.6631	NPC469765
Remote Similarity	0.6631	NPC25008
Remote Similarity	0.6631	NPC469786
Remote Similarity	0.6631	NPC73952
Remote Similarity	0.6631	NPC259644
Remote Similarity	0.663	NPC288838
Remote Similarity	0.663	NPC59084
Remote Similarity	0.663	NPC2949
Remote Similarity	0.6629	NPC473587
Remote Similarity	0.6618	NPC265576
Remote Similarity	0.6617	NPC141612
Remote Similarity	0.6617	NPC135601
Remote Similarity	0.6617	NPC17273
Remote Similarity	0.6616	NPC88110
Remote Similarity	0.6615	NPC472123
Remote Similarity	0.6615	NPC34508
Remote Similarity	0.6614	NPC236711
Remote Similarity	0.6614	NPC216643
Remote Similarity	0.6614	NPC469762
Remote Similarity	0.6607	NPC69843
Remote Similarity	0.66	NPC472294
Remote Similarity	0.66	NPC21429
Remote Similarity	0.66	NPC108011
Remote Similarity	0.6599	NPC68354
Remote Similarity	0.6598	NPC194411
Remote Similarity	0.6596	NPC471458
Remote Similarity	0.6595	NPC477134
Remote Similarity	0.6591	NPC475428
Remote Similarity	0.659	NPC472027
Remote Similarity	0.6587	NPC32200
Remote Similarity	0.6582	NPC189812
Remote Similarity	0.6582	NPC329688
Remote Similarity	0.658	NPC470509
Remote Similarity	0.6575	NPC73767
Remote Similarity	0.6571	NPC473762
Remote Similarity	0.6567	NPC280290
Remote Similarity	0.6562	NPC271734
Remote Similarity	0.6558	NPC54981
Remote Similarity	0.6556	NPC84911
Remote Similarity	0.6552	NPC196251
Remote Similarity	0.6552	NPC63199
Remote Similarity	0.6552	NPC111602
Remote Similarity	0.6552	NPC102338
Remote Similarity	0.655	NPC139291
Remote Similarity	0.655	NPC472108
Remote Similarity	0.6549	NPC267078
Remote Similarity	0.6549	NPC935
Remote Similarity	0.6546	NPC63751
Remote Similarity	0.6546	NPC201700
Remote Similarity	0.6543	NPC232798
Remote Similarity	0.6537	NPC304187
Remote Similarity	0.6537	NPC477166
Remote Similarity	0.6533	NPC300688
Remote Similarity	0.6526	NPC286427
Remote Similarity	0.6526	NPC299594
Remote Similarity	0.652	NPC474357
Remote Similarity	0.652	NPC324091
Remote Similarity	0.6515	NPC59269
Remote Similarity	0.6512	NPC41174
Remote Similarity	0.651	NPC16667
Remote Similarity	0.6508	NPC477815
Remote Similarity	0.6504	NPC470323
Remote Similarity	0.65	NPC96102
Remote Similarity	0.65	NPC29886
Remote Similarity	0.65	NPC261195
Remote Similarity	0.6495	NPC160105
Remote Similarity	0.6493	NPC193761
Remote Similarity	0.6489	NPC470233
Remote Similarity	0.6485	NPC308931
Remote Similarity	0.6485	NPC99939
Remote Similarity	0.6485	NPC15102
Remote Similarity	0.6484	NPC110126
Remote Similarity	0.6482	NPC270009
Remote Similarity	0.648	NPC470498
Remote Similarity	0.648	NPC6982
Remote Similarity	0.6477	NPC40779
Remote Similarity	0.6477	NPC90723
Remote Similarity	0.6474	NPC285469
Remote Similarity	0.6471	NPC34271
Remote Similarity	0.6471	NPC46413
Remote Similarity	0.6468	NPC48938
Remote Similarity	0.6468	NPC19679
Remote Similarity	0.6465	NPC56618
Remote Similarity	0.6465	NPC474958

Drug Structure

NPD7709 OpenBabel08211712032D 40 43 0 0 0 0 0 0 0 0999 V2000 8.7078 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3784 4.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1973 6.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4662 -1.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0485 -0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 3.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 2.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 -0.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3948 4.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9771 3.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 -0.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7906 5.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0540 -0.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3893 4.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 5.2634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6472 0.3250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 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 6.9757 -1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 6.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2350 1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 2.0704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 7 21 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 24 2 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 27 2 0 0 0 0 12 27 1 0 0 0 0 13 17 1 0 0 0 0 13 25 2 0 0 0 0 14 18 2 0 0 0 0 14 25 1 0 0 0 0 15 19 1 0 0 0 0 15 26 2 0 0 0 0 16 20 2 0 0 0 0 16 26 1 0 0 0 0 17 28 2 0 0 0 0 18 28 1 0 0 0 0 19 29 2 0 0 0 0 20 29 1 0 0 0 0 21 37 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 32 35 1 0 0 0 0 32 36 2 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005924
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	494.30
ALogP	-0.4788
MLogP	4.43
XLogP	8.78
HDA	5
HBD	3
Rotatable Bonds	16
TPSA	61.97
RO5 Violation	2