NPASS drugs

Drug Information

Drug ID:	NPD7416
Drug Name:
Molecular Formula:	C30H29N5O4S
Canonical SMILES:	COc1cccc2c1[C@@H]1CN(C[C@@H]1CO2)CCCCn1c(O)nc2c(c1=O)sc1c2nc(cn1)c1ccccc1
Standard InCHI:	InChI=1S/C30H29N5O4S/c1-38-22-10-7-11-23-24(22)20-16-34(15-19(20)17-39-23)12-5-6-13-35-29(36)27-25(33-30(35)37)26-28(40-27)31-14-21(32-26)18-8-3-2-4-9-18/h2-4,7-11,14,19-20H,5-6,12-13,15-17H2,1H3,(H,33,37)/t19-,20-/m1/s1
Standard InCHIKey:	WDTAYDBPNYFWDR-WOJBJXKFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7416

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	494
0.1-0.2	3240
0.2-0.3	9657
0.3-0.4	5900
0.4-0.5	9109
0.5-0.6	1891
0.6-0.7	593
0.7-0.8	6
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	0.7072	NPC141053
Intermediate Similarity	0.7052	NPC174672
Intermediate Similarity	0.7049	NPC315411
Intermediate Similarity	0.7041	NPC99891
Intermediate Similarity	0.7026	NPC472434
Intermediate Similarity	0.7	NPC315061
Remote Similarity	0.6993	NPC472436
Remote Similarity	0.6985	NPC26543
Remote Similarity	0.6947	NPC157931
Remote Similarity	0.6945	NPC472435
Remote Similarity	0.6926	NPC75179
Remote Similarity	0.692	NPC53534
Remote Similarity	0.692	NPC471762
Remote Similarity	0.6893	NPC152620
Remote Similarity	0.6877	NPC82548
Remote Similarity	0.6856	NPC66777
Remote Similarity	0.685	NPC174758
Remote Similarity	0.684	NPC101350
Remote Similarity	0.6828	NPC477549
Remote Similarity	0.6811	NPC287208
Remote Similarity	0.6803	NPC235685
Remote Similarity	0.6797	NPC328928
Remote Similarity	0.6775	NPC67401
Remote Similarity	0.6764	NPC91868
Remote Similarity	0.6764	NPC63971
Remote Similarity	0.676	NPC478012
Remote Similarity	0.6755	NPC257851
Remote Similarity	0.6742	NPC473449
Remote Similarity	0.6717	NPC153467
Remote Similarity	0.6714	NPC258048
Remote Similarity	0.6703	NPC326930
Remote Similarity	0.6703	NPC475301
Remote Similarity	0.6692	NPC274982
Remote Similarity	0.6655	NPC78609
Remote Similarity	0.6654	NPC128115
Remote Similarity	0.6654	NPC200836
Remote Similarity	0.6654	NPC323969
Remote Similarity	0.6644	NPC478011
Remote Similarity	0.6643	NPC303374
Remote Similarity	0.6643	NPC478010
Remote Similarity	0.6642	NPC122436
Remote Similarity	0.6642	NPC322482
Remote Similarity	0.6632	NPC314056
Remote Similarity	0.663	NPC255800
Remote Similarity	0.663	NPC96584
Remote Similarity	0.6621	NPC314176
Remote Similarity	0.6619	NPC13603
Remote Similarity	0.6617	NPC201508
Remote Similarity	0.6608	NPC473833
Remote Similarity	0.6607	NPC244543
Remote Similarity	0.6606	NPC161801
Remote Similarity	0.6605	NPC170751
Remote Similarity	0.6604	NPC314954
Remote Similarity	0.6594	NPC148896
Remote Similarity	0.6594	NPC471013
Remote Similarity	0.6594	NPC180668
Remote Similarity	0.6593	NPC469554
Remote Similarity	0.6584	NPC53255
Remote Similarity	0.6584	NPC85879
Remote Similarity	0.6582	NPC39092
Remote Similarity	0.6568	NPC329631
Remote Similarity	0.6567	NPC110151
Remote Similarity	0.6566	NPC310118
Remote Similarity	0.6565	NPC314222
Remote Similarity	0.6565	NPC196449
Remote Similarity	0.6562	NPC478013
Remote Similarity	0.6561	NPC471978
Remote Similarity	0.656	NPC318068
Remote Similarity	0.6559	NPC10904
Remote Similarity	0.6551	NPC471979
Remote Similarity	0.6549	NPC41982
Remote Similarity	0.6544	NPC327769
Remote Similarity	0.6536	NPC137353
Remote Similarity	0.6531	NPC102593
Remote Similarity	0.6531	NPC196718
Remote Similarity	0.6531	NPC101543
Remote Similarity	0.6528	NPC478009
Remote Similarity	0.6522	NPC239954
Remote Similarity	0.6514	NPC478006
Remote Similarity	0.6514	NPC129897
Remote Similarity	0.6513	NPC472098
Remote Similarity	0.6513	NPC264176
Remote Similarity	0.6511	NPC475533
Remote Similarity	0.6511	NPC178858
Remote Similarity	0.6509	NPC216507
Remote Similarity	0.6506	NPC134079
Remote Similarity	0.6504	NPC60621
Remote Similarity	0.65	NPC134637
Remote Similarity	0.6498	NPC257511
Remote Similarity	0.6494	NPC198673
Remote Similarity	0.6494	NPC260434
Remote Similarity	0.6493	NPC315467
Remote Similarity	0.6491	NPC213530
Remote Similarity	0.6491	NPC193267
Remote Similarity	0.6489	NPC329982
Remote Similarity	0.6489	NPC115282
Remote Similarity	0.6487	NPC324619
Remote Similarity	0.6487	NPC475315
Remote Similarity	0.6486	NPC148889
Remote Similarity	0.6486	NPC119134
Remote Similarity	0.6484	NPC211813
Remote Similarity	0.6483	NPC473639
Remote Similarity	0.6479	NPC220851
Remote Similarity	0.6474	NPC470900
Remote Similarity	0.6473	NPC472111
Remote Similarity	0.6473	NPC238457
Remote Similarity	0.6469	NPC215837
Remote Similarity	0.6466	NPC469439
Remote Similarity	0.6459	NPC53144
Remote Similarity	0.6457	NPC168911
Remote Similarity	0.6454	NPC153400
Remote Similarity	0.6453	NPC473822
Remote Similarity	0.6443	NPC197881
Remote Similarity	0.6437	NPC167860
Remote Similarity	0.6437	NPC123976
Remote Similarity	0.6436	NPC227824
Remote Similarity	0.6434	NPC475596
Remote Similarity	0.6434	NPC191489
Remote Similarity	0.6434	NPC475303
Remote Similarity	0.6431	NPC97746
Remote Similarity	0.6431	NPC471015
Remote Similarity	0.6431	NPC314882
Remote Similarity	0.6429	NPC298436
Remote Similarity	0.6426	NPC206251
Remote Similarity	0.6426	NPC74382
Remote Similarity	0.6423	NPC182222
Remote Similarity	0.6423	NPC90875
Remote Similarity	0.6423	NPC253675
Remote Similarity	0.6421	NPC194740
Remote Similarity	0.6421	NPC476997
Remote Similarity	0.6418	NPC216612
Remote Similarity	0.6412	NPC242923
Remote Similarity	0.641	NPC207686
Remote Similarity	0.641	NPC233334
Remote Similarity	0.641	NPC30456
Remote Similarity	0.6407	NPC473506
Remote Similarity	0.6406	NPC470901
Remote Similarity	0.6404	NPC54066
Remote Similarity	0.6404	NPC174049
Remote Similarity	0.6403	NPC72905
Remote Similarity	0.6401	NPC100734
Remote Similarity	0.6401	NPC315634
Remote Similarity	0.6401	NPC88923
Remote Similarity	0.6397	NPC476996
Remote Similarity	0.6397	NPC476998
Remote Similarity	0.6395	NPC469440
Remote Similarity	0.6393	NPC107123
Remote Similarity	0.6392	NPC474916
Remote Similarity	0.6389	NPC140284
Remote Similarity	0.6389	NPC75609
Remote Similarity	0.6388	NPC477633
Remote Similarity	0.6386	NPC478083
Remote Similarity	0.6385	NPC193238
Remote Similarity	0.6384	NPC476110
Remote Similarity	0.6384	NPC475631
Remote Similarity	0.6384	NPC87152
Remote Similarity	0.6384	NPC186351
Remote Similarity	0.6384	NPC475600
Remote Similarity	0.638	NPC15406
Remote Similarity	0.6377	NPC148183
Remote Similarity	0.6377	NPC285343
Remote Similarity	0.6377	NPC152768
Remote Similarity	0.6374	NPC470020
Remote Similarity	0.6374	NPC269367
Remote Similarity	0.6374	NPC476999
Remote Similarity	0.6371	NPC285558
Remote Similarity	0.6371	NPC289086
Remote Similarity	0.636	NPC470486
Remote Similarity	0.636	NPC471190
Remote Similarity	0.636	NPC476994
Remote Similarity	0.636	NPC475644
Remote Similarity	0.636	NPC183537
Remote Similarity	0.636	NPC471977
Remote Similarity	0.6357	NPC295898
Remote Similarity	0.6357	NPC124313
Remote Similarity	0.6353	NPC267928
Remote Similarity	0.6353	NPC27041
Remote Similarity	0.6344	NPC207283
Remote Similarity	0.6344	NPC84164
Remote Similarity	0.6344	NPC124300
Remote Similarity	0.6343	NPC472099
Remote Similarity	0.6342	NPC121772
Remote Similarity	0.6341	NPC295228
Remote Similarity	0.6341	NPC284685
Remote Similarity	0.634	NPC237740
Remote Similarity	0.6337	NPC326363
Remote Similarity	0.6335	NPC310618
Remote Similarity	0.6333	NPC76565
Remote Similarity	0.6332	NPC475774
Remote Similarity	0.6331	NPC475816
Remote Similarity	0.633	NPC472789
Remote Similarity	0.6328	NPC212213
Remote Similarity	0.6327	NPC220852
Remote Similarity	0.6326	NPC6865
Remote Similarity	0.6326	NPC153980
Remote Similarity	0.6326	NPC26679
Remote Similarity	0.6325	NPC165964
Remote Similarity	0.6321	NPC291609
Remote Similarity	0.6321	NPC188400
Remote Similarity	0.6318	NPC476995

Drug Structure

NPD7416 OpenBabel08211712022D 41 47 0 0 1 0 0 0 0 0999 V2000 1.0003 -3.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 8.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 8.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7273 7.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3546 -1.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 -0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 -7.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 7.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 6.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 -6.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3679 -7.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 -2.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 5.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8022 -4.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 -3.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8022 -5.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 6.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3955 -4.9843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4010 -4.8798 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2727 5.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 -5.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 -6.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1868 -5.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 2.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 3.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7727 2.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 3.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 1.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 1.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7727 4.5636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 4.5636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 2.3398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0591 -3.4017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2454 0.7575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4772 0.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5881 -4.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2144 -6.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5817 2.7465 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 18 2 0 0 0 0 9 18 1 0 0 0 0 10 22 1 0 0 0 0 11 23 2 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 21 2 0 0 0 0 14 31 1 0 0 0 0 15 34 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 19 15 1 1 0 0 0 19 20 1 0 0 0 0 20 16 1 1 0 0 0 20 24 1 0 0 0 0 21 32 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 33 1 0 0 0 0 26 28 1 0 0 0 0 26 32 2 0 0 0 0 27 29 1 0 0 0 0 27 40 1 0 0 0 0 28 31 2 0 0 0 0 28 40 1 0 0 0 0 29 35 1 0 0 0 0 29 36 2 0 0 0 0 30 33 2 0 0 0 0 30 35 1 0 0 0 0 30 37 1 0 0 0 0 37 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001783
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	555.19
ALogP	-0.9303
MLogP	3.66
XLogP	4.913
HDA	7
HBD	1
Rotatable Bonds	9
TPSA	128.62
RO5 Violation	0