NPASS drugs

Drug Information

Drug ID:	NPD7206
Drug Name:
Molecular Formula:	C29H31N5O3
Canonical SMILES:	COc1ccc(cc1N1CCN(CC1)C)NC(=O)c1ccc(cc1)c1ccc(cc1C)c1noc(n1)C
Standard InCHI:	InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)
Standard InCHIKey:	YDBCEBYHYKAFRX-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7206

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	505
0.1-0.2	3037
0.2-0.3	9539
0.3-0.4	7670
0.4-0.5	7371
0.5-0.6	2345
0.6-0.7	413
0.7-0.8	10
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	0.7778	NPC257851
Intermediate Similarity	0.7553	NPC157931
Intermediate Similarity	0.7303	NPC471762
Intermediate Similarity	0.7303	NPC66777
Intermediate Similarity	0.7229	NPC142385
Intermediate Similarity	0.712	NPC72905
Intermediate Similarity	0.7082	NPC243850
Intermediate Similarity	0.7073	NPC473186
Intermediate Similarity	0.7016	NPC39370
Intermediate Similarity	0.7012	NPC323969
Remote Similarity	0.6992	NPC137353
Remote Similarity	0.6976	NPC329631
Remote Similarity	0.6967	NPC471615
Remote Similarity	0.6951	NPC315822
Remote Similarity	0.6935	NPC49547
Remote Similarity	0.692	NPC470017
Remote Similarity	0.6911	NPC303374
Remote Similarity	0.6892	NPC470022
Remote Similarity	0.6885	NPC216612
Remote Similarity	0.687	NPC470018
Remote Similarity	0.6842	NPC74575
Remote Similarity	0.6803	NPC225279
Remote Similarity	0.6797	NPC208522
Remote Similarity	0.6778	NPC471304
Remote Similarity	0.6753	NPC198401
Remote Similarity	0.675	NPC187501
Remote Similarity	0.6748	NPC144452
Remote Similarity	0.6748	NPC220851
Remote Similarity	0.6735	NPC472099
Remote Similarity	0.6708	NPC470020
Remote Similarity	0.6706	NPC141053
Remote Similarity	0.6694	NPC39500
Remote Similarity	0.6693	NPC474688
Remote Similarity	0.6692	NPC51854
Remote Similarity	0.6681	NPC45190
Remote Similarity	0.6681	NPC300156
Remote Similarity	0.6654	NPC9729
Remote Similarity	0.6653	NPC94157
Remote Similarity	0.6653	NPC96321
Remote Similarity	0.664	NPC187145
Remote Similarity	0.664	NPC280799
Remote Similarity	0.664	NPC478078
Remote Similarity	0.6626	NPC48317
Remote Similarity	0.6625	NPC287208
Remote Similarity	0.6614	NPC274640
Remote Similarity	0.6603	NPC67401
Remote Similarity	0.6585	NPC184408
Remote Similarity	0.6584	NPC473180
Remote Similarity	0.6571	NPC152768
Remote Similarity	0.6571	NPC148183
Remote Similarity	0.6566	NPC478083
Remote Similarity	0.6566	NPC53534
Remote Similarity	0.6559	NPC208084
Remote Similarity	0.655	NPC477066
Remote Similarity	0.6548	NPC194740
Remote Similarity	0.6548	NPC311906
Remote Similarity	0.6545	NPC305984
Remote Similarity	0.6543	NPC208284
Remote Similarity	0.6527	NPC270515
Remote Similarity	0.6525	NPC478081
Remote Similarity	0.652	NPC322482
Remote Similarity	0.6512	NPC41501
Remote Similarity	0.6504	NPC322064
Remote Similarity	0.6502	NPC26543
Remote Similarity	0.6502	NPC199667
Remote Similarity	0.6498	NPC184225
Remote Similarity	0.6496	NPC477112
Remote Similarity	0.6492	NPC288987
Remote Similarity	0.6488	NPC82548
Remote Similarity	0.6486	NPC475844
Remote Similarity	0.6481	NPC132385
Remote Similarity	0.6468	NPC132631
Remote Similarity	0.6468	NPC103687
Remote Similarity	0.6466	NPC132642
Remote Similarity	0.6462	NPC478082
Remote Similarity	0.6462	NPC477067
Remote Similarity	0.6462	NPC473540
Remote Similarity	0.6461	NPC473181
Remote Similarity	0.6454	NPC130570
Remote Similarity	0.6452	NPC303658
Remote Similarity	0.6452	NPC473041
Remote Similarity	0.6449	NPC474428
Remote Similarity	0.6446	NPC249583
Remote Similarity	0.6446	NPC4687
Remote Similarity	0.6439	NPC472031
Remote Similarity	0.6439	NPC472067
Remote Similarity	0.6439	NPC472066
Remote Similarity	0.6437	NPC274982
Remote Similarity	0.6435	NPC21429
Remote Similarity	0.6431	NPC160666
Remote Similarity	0.6426	NPC17437
Remote Similarity	0.6421	NPC152620
Remote Similarity	0.642	NPC208898
Remote Similarity	0.642	NPC253675
Remote Similarity	0.6414	NPC267928
Remote Similarity	0.6414	NPC210434
Remote Similarity	0.6409	NPC101350
Remote Similarity	0.6409	NPC30540
Remote Similarity	0.6406	NPC196718
Remote Similarity	0.6402	NPC329793
Remote Similarity	0.6394	NPC74619
Remote Similarity	0.6392	NPC115595
Remote Similarity	0.6392	NPC116622
Remote Similarity	0.6391	NPC314659
Remote Similarity	0.6389	NPC51388
Remote Similarity	0.6388	NPC72715
Remote Similarity	0.6386	NPC46561
Remote Similarity	0.6385	NPC475816
Remote Similarity	0.6382	NPC264176
Remote Similarity	0.6382	NPC38237
Remote Similarity	0.6382	NPC472098
Remote Similarity	0.6379	NPC17273
Remote Similarity	0.6379	NPC135601
Remote Similarity	0.6379	NPC141612
Remote Similarity	0.6379	NPC270918
Remote Similarity	0.6374	NPC75179
Remote Similarity	0.6371	NPC235685
Remote Similarity	0.6371	NPC184680
Remote Similarity	0.6367	NPC260434
Remote Similarity	0.6367	NPC329982
Remote Similarity	0.6364	NPC179287
Remote Similarity	0.6364	NPC21638
Remote Similarity	0.636	NPC148889
Remote Similarity	0.6356	NPC236668
Remote Similarity	0.6356	NPC324361
Remote Similarity	0.6353	NPC56271
Remote Similarity	0.6353	NPC314954
Remote Similarity	0.6348	NPC197335
Remote Similarity	0.6346	NPC470785
Remote Similarity	0.6342	NPC474192
Remote Similarity	0.6342	NPC102593
Remote Similarity	0.6342	NPC475720
Remote Similarity	0.6341	NPC242923
Remote Similarity	0.6341	NPC87413
Remote Similarity	0.6336	NPC295452
Remote Similarity	0.6336	NPC171393
Remote Similarity	0.6333	NPC19872
Remote Similarity	0.6332	NPC477549
Remote Similarity	0.6331	NPC118228
Remote Similarity	0.6331	NPC146976
Remote Similarity	0.6331	NPC50562
Remote Similarity	0.6331	NPC477979
Remote Similarity	0.6328	NPC24019
Remote Similarity	0.6328	NPC278525
Remote Similarity	0.6327	NPC174672
Remote Similarity	0.6325	NPC242928
Remote Similarity	0.6324	NPC122436
Remote Similarity	0.6322	NPC471614
Remote Similarity	0.6322	NPC223427
Remote Similarity	0.6318	NPC22481
Remote Similarity	0.6316	NPC310211
Remote Similarity	0.6316	NPC308137
Remote Similarity	0.6314	NPC473185
Remote Similarity	0.6311	NPC321428
Remote Similarity	0.631	NPC198503
Remote Similarity	0.631	NPC191489
Remote Similarity	0.6305	NPC67658
Remote Similarity	0.6304	NPC474701
Remote Similarity	0.6291	NPC478010
Remote Similarity	0.6291	NPC478009
Remote Similarity	0.629	NPC250448
Remote Similarity	0.629	NPC478074
Remote Similarity	0.6288	NPC81939
Remote Similarity	0.6285	NPC280272
Remote Similarity	0.6285	NPC478141
Remote Similarity	0.6284	NPC470784
Remote Similarity	0.6283	NPC478080
Remote Similarity	0.6281	NPC295898
Remote Similarity	0.628	NPC293151
Remote Similarity	0.628	NPC169402
Remote Similarity	0.6279	NPC469554
Remote Similarity	0.6279	NPC101543
Remote Similarity	0.6275	NPC9894
Remote Similarity	0.6275	NPC294375
Remote Similarity	0.627	NPC471191
Remote Similarity	0.627	NPC150239
Remote Similarity	0.627	NPC272174
Remote Similarity	0.6269	NPC108342
Remote Similarity	0.6269	NPC473187
Remote Similarity	0.6266	NPC329747
Remote Similarity	0.6265	NPC116238
Remote Similarity	0.6264	NPC475666
Remote Similarity	0.6263	NPC45048
Remote Similarity	0.6261	NPC280638
Remote Similarity	0.626	NPC477585
Remote Similarity	0.626	NPC477590
Remote Similarity	0.626	NPC174758
Remote Similarity	0.626	NPC477588
Remote Similarity	0.626	NPC477586
Remote Similarity	0.6255	NPC476138
Remote Similarity	0.6255	NPC245816
Remote Similarity	0.625	NPC6865
Remote Similarity	0.625	NPC153980
Remote Similarity	0.625	NPC471603
Remote Similarity	0.6245	NPC182907
Remote Similarity	0.6245	NPC189903
Remote Similarity	0.6245	NPC244543
Remote Similarity	0.6245	NPC193238
Remote Similarity	0.6245	NPC6786
Remote Similarity	0.6245	NPC474896

Drug Structure

NPD7206 OpenBabel08211711362D 38 42 0 0 0 0 0 0 0 0999 V2000 3.3147 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3769 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3769 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3769 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5109 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5109 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5109 3.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -0.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 0.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 4.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5109 -0.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3769 3.8364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 33 1 0 0 0 0 4 36 1 0 0 0 0 5 7 1 0 0 0 0 5 21 2 0 0 0 0 6 8 2 0 0 0 0 6 21 1 0 0 0 0 7 22 2 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 2 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 25 2 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 18 26 1 0 0 0 0 19 25 1 0 0 0 0 20 30 2 0 0 0 0 20 37 1 0 0 0 0 21 25 1 0 0 0 0 22 29 1 0 0 0 0 23 28 1 0 0 0 0 24 31 1 0 0 0 0 26 27 2 0 0 0 0 26 34 1 0 0 0 0 27 36 1 0 0 0 0 28 30 1 0 0 0 0 28 32 2 0 0 0 0 29 31 1 0 0 0 0 29 35 2 0 0 0 0 31 38 1 0 0 0 0 32 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003505
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	107780
ChEBI
CAS Number

Drug Properties

Molecular Weight	497.24
ALogP	0.0277
MLogP	3.77
XLogP	6.733
HDA	5
HBD	1
Rotatable Bonds	11
TPSA	83.73
RO5 Violation	1