NPASS drugs

Drug Information

Drug ID:	NPD8047
Drug Name:
Molecular Formula:	C37H34N6O2
Canonical SMILES:	CC(N(C(=O)CN1c2ccccc2n2c([C@@H](C1=O)Cc1c[nH]c3c1cccc3)nnc2c1ccccc1)Cc1ccccc1)C
Standard InCHI:	InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1
Standard InCHIKey:	UBNMGTSDHSQBEL-PMERELPUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8047

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	638
0.1-0.2	7038
0.2-0.3	17119
0.3-0.4	2682
0.4-0.5	1579
0.5-0.6	1277
0.6-0.7	505
0.7-0.8	52
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	0.7554	NPC69843
Intermediate Similarity	0.7536	NPC308931
Intermediate Similarity	0.7536	NPC99939
Intermediate Similarity	0.7533	NPC267811
Intermediate Similarity	0.7489	NPC116555
Intermediate Similarity	0.7387	NPC317701
Intermediate Similarity	0.7354	NPC473376
Intermediate Similarity	0.7346	NPC16659
Intermediate Similarity	0.7299	NPC265710
Intermediate Similarity	0.7261	NPC470732
Intermediate Similarity	0.7256	NPC94752
Intermediate Similarity	0.7202	NPC476460
Intermediate Similarity	0.717	NPC473380
Intermediate Similarity	0.717	NPC240088
Intermediate Similarity	0.7163	NPC228835
Intermediate Similarity	0.7162	NPC474389
Intermediate Similarity	0.7143	NPC17059
Intermediate Similarity	0.7137	NPC54420
Intermediate Similarity	0.7136	NPC11126
Intermediate Similarity	0.713	NPC6865
Intermediate Similarity	0.713	NPC471194
Intermediate Similarity	0.713	NPC153980
Intermediate Similarity	0.713	NPC471193
Intermediate Similarity	0.7125	NPC935
Intermediate Similarity	0.7125	NPC267078
Intermediate Similarity	0.7124	NPC477714
Intermediate Similarity	0.7112	NPC470731
Intermediate Similarity	0.7109	NPC161861
Intermediate Similarity	0.71	NPC54744
Intermediate Similarity	0.7095	NPC474357
Intermediate Similarity	0.7087	NPC72956
Intermediate Similarity	0.7085	NPC171317
Intermediate Similarity	0.7082	NPC477715
Intermediate Similarity	0.7074	NPC162860
Intermediate Similarity	0.7069	NPC478157
Intermediate Similarity	0.7056	NPC75634
Intermediate Similarity	0.7054	NPC474318
Intermediate Similarity	0.7054	NPC153123
Intermediate Similarity	0.7054	NPC201266
Intermediate Similarity	0.7054	NPC268744
Intermediate Similarity	0.7054	NPC220797
Intermediate Similarity	0.7054	NPC475914
Intermediate Similarity	0.7046	NPC40455
Intermediate Similarity	0.7032	NPC213629
Intermediate Similarity	0.7026	NPC282247
Intermediate Similarity	0.7022	NPC77241
Intermediate Similarity	0.7022	NPC166209
Intermediate Similarity	0.7022	NPC13456
Intermediate Similarity	0.7022	NPC269203
Intermediate Similarity	0.7013	NPC320968
Intermediate Similarity	0.7012	NPC470323
Intermediate Similarity	0.7	NPC478158
Remote Similarity	0.6995	NPC317054
Remote Similarity	0.6982	NPC326422
Remote Similarity	0.6982	NPC304203
Remote Similarity	0.6966	NPC471192
Remote Similarity	0.6955	NPC321708
Remote Similarity	0.6946	NPC19170
Remote Similarity	0.694	NPC54981
Remote Similarity	0.6936	NPC238945
Remote Similarity	0.6927	NPC21429
Remote Similarity	0.6927	NPC477003
Remote Similarity	0.6923	NPC324091
Remote Similarity	0.691	NPC470702
Remote Similarity	0.691	NPC473218
Remote Similarity	0.691	NPC110602
Remote Similarity	0.691	NPC75726
Remote Similarity	0.691	NPC31385
Remote Similarity	0.6904	NPC476817
Remote Similarity	0.6901	NPC470729
Remote Similarity	0.6901	NPC477176
Remote Similarity	0.6895	NPC133003
Remote Similarity	0.6884	NPC280852
Remote Similarity	0.688	NPC470703
Remote Similarity	0.6872	NPC474877
Remote Similarity	0.6864	NPC135601
Remote Similarity	0.6864	NPC141612
Remote Similarity	0.6864	NPC17273
Remote Similarity	0.6862	NPC327095
Remote Similarity	0.6862	NPC312942
Remote Similarity	0.686	NPC297862
Remote Similarity	0.6857	NPC470203
Remote Similarity	0.6852	NPC284775
Remote Similarity	0.6831	NPC326363
Remote Similarity	0.6828	NPC293917
Remote Similarity	0.6827	NPC295452
Remote Similarity	0.6827	NPC171393
Remote Similarity	0.681	NPC470204
Remote Similarity	0.681	NPC71238
Remote Similarity	0.6804	NPC470205
Remote Similarity	0.6802	NPC473666
Remote Similarity	0.6797	NPC471191
Remote Similarity	0.6796	NPC53947
Remote Similarity	0.679	NPC191382
Remote Similarity	0.679	NPC56109
Remote Similarity	0.6789	NPC325976
Remote Similarity	0.6789	NPC91179
Remote Similarity	0.6784	NPC473640
Remote Similarity	0.6776	NPC89987
Remote Similarity	0.6769	NPC475506
Remote Similarity	0.6767	NPC477065
Remote Similarity	0.6765	NPC281049
Remote Similarity	0.6763	NPC64216
Remote Similarity	0.6762	NPC477175
Remote Similarity	0.6762	NPC470730
Remote Similarity	0.6761	NPC56233
Remote Similarity	0.6758	NPC191415
Remote Similarity	0.6756	NPC474180
Remote Similarity	0.6756	NPC188821
Remote Similarity	0.6754	NPC100321
Remote Similarity	0.6745	NPC317105
Remote Similarity	0.674	NPC167710
Remote Similarity	0.6739	NPC155143
Remote Similarity	0.6735	NPC475859
Remote Similarity	0.6735	NPC475969
Remote Similarity	0.6726	NPC294693
Remote Similarity	0.6716	NPC477633
Remote Similarity	0.6714	NPC216643
Remote Similarity	0.6707	NPC165743
Remote Similarity	0.6697	NPC14113
Remote Similarity	0.6697	NPC84827
Remote Similarity	0.6697	NPC145885
Remote Similarity	0.6696	NPC469308
Remote Similarity	0.6682	NPC92796
Remote Similarity	0.6682	NPC135141
Remote Similarity	0.668	NPC476491
Remote Similarity	0.6667	NPC477177
Remote Similarity	0.6667	NPC227582
Remote Similarity	0.6653	NPC253987
Remote Similarity	0.6653	NPC155444
Remote Similarity	0.6653	NPC156003
Remote Similarity	0.6652	NPC102755
Remote Similarity	0.6652	NPC252338
Remote Similarity	0.6651	NPC325903
Remote Similarity	0.6651	NPC122141
Remote Similarity	0.665	NPC288838
Remote Similarity	0.6641	NPC63109
Remote Similarity	0.6639	NPC474195
Remote Similarity	0.6638	NPC107077
Remote Similarity	0.6638	NPC223791
Remote Similarity	0.6637	NPC471386
Remote Similarity	0.6637	NPC47190
Remote Similarity	0.6626	NPC130570
Remote Similarity	0.6625	NPC473310
Remote Similarity	0.6625	NPC475736
Remote Similarity	0.6621	NPC59269
Remote Similarity	0.6619	NPC476297
Remote Similarity	0.6615	NPC478006
Remote Similarity	0.6613	NPC63279
Remote Similarity	0.6612	NPC474896
Remote Similarity	0.6612	NPC323244
Remote Similarity	0.6609	NPC74413
Remote Similarity	0.6606	NPC471579
Remote Similarity	0.6605	NPC49217
Remote Similarity	0.6598	NPC474196
Remote Similarity	0.6595	NPC193761
Remote Similarity	0.6595	NPC476073
Remote Similarity	0.6592	NPC15102
Remote Similarity	0.6589	NPC478182
Remote Similarity	0.6589	NPC271797
Remote Similarity	0.6589	NPC478184
Remote Similarity	0.6589	NPC21174
Remote Similarity	0.6586	NPC297642
Remote Similarity	0.6584	NPC31097
Remote Similarity	0.6577	NPC117027
Remote Similarity	0.6573	NPC328924
Remote Similarity	0.6573	NPC229173
Remote Similarity	0.657	NPC272174
Remote Similarity	0.6565	NPC131887
Remote Similarity	0.6562	NPC476527
Remote Similarity	0.6561	NPC88110
Remote Similarity	0.6552	NPC300183
Remote Similarity	0.6537	NPC477004
Remote Similarity	0.6534	NPC28945
Remote Similarity	0.6526	NPC221786
Remote Similarity	0.6526	NPC475990
Remote Similarity	0.6526	NPC474880
Remote Similarity	0.6525	NPC314882
Remote Similarity	0.6524	NPC260900
Remote Similarity	0.652	NPC117244
Remote Similarity	0.652	NPC473763
Remote Similarity	0.6516	NPC213468
Remote Similarity	0.6516	NPC126709
Remote Similarity	0.6516	NPC248041
Remote Similarity	0.6507	NPC321911
Remote Similarity	0.65	NPC267885
Remote Similarity	0.6494	NPC478028
Remote Similarity	0.6493	NPC200214
Remote Similarity	0.6489	NPC62749
Remote Similarity	0.6489	NPC74619
Remote Similarity	0.6486	NPC40530
Remote Similarity	0.6486	NPC314281
Remote Similarity	0.6478	NPC79356
Remote Similarity	0.6478	NPC102592
Remote Similarity	0.6476	NPC231536
Remote Similarity	0.6471	NPC477107
Remote Similarity	0.6471	NPC477109
Remote Similarity	0.6471	NPC477108
Remote Similarity	0.6468	NPC474897
Remote Similarity	0.6468	NPC471943

Drug Structure

NPD8047 OpenBabel08211712032D 46 52 0 0 1 0 0 0 0 0999 V2000 6.5069 -3.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 -3.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9443 -2.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7364 -1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2011 -2.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -4.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0679 -3.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1336 2.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7853 -0.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2501 -2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 -3.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2611 -2.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 1.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2602 2.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 -1.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 -0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0911 -1.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5559 -2.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0422 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 -1.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 -2.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5509 -0.8346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5080 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1037 0.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 1.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3969 -1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 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 2.5469 -0.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 -1.1551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 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 5.3480 -1.7976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2379 -0.2014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6538 -2.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8982 -1.8604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2932 -0.5553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 13 1 0 0 0 0 6 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 26 2 0 0 0 0 14 26 1 0 0 0 0 15 27 2 0 0 0 0 16 27 1 0 0 0 0 17 29 2 0 0 0 0 18 31 2 0 0 0 0 19 32 2 0 0 0 0 20 33 2 0 0 0 0 21 28 1 0 0 0 0 22 28 2 0 0 0 0 22 38 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 34 1 0 0 0 0 24 42 1 0 0 0 0 25 41 1 0 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 29 31 1 0 0 0 0 30 21 1 1 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 32 33 1 0 0 0 0 32 42 1 0 0 0 0 33 43 1 0 0 0 0 34 41 1 0 0 0 0 34 44 2 0 0 0 0 35 39 2 0 0 0 0 35 43 1 0 0 0 0 36 40 2 0 0 0 0 36 43 1 0 0 0 0 37 42 1 0 0 0 0 37 45 2 0 0 0 0 38 46 1 0 0 0 0 39 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009367
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	594.27
ALogP	-1.6383
MLogP	4.65
XLogP	9.857
HDA	8
HBD	1
Rotatable Bonds	11
TPSA	86.6
RO5 Violation	1