NPASS drugs

Drug Information

Drug ID:	NPD7559
Drug Name:	BN-2629
Molecular Formula:	C31H32N4O6
Canonical SMILES:	COc1cc2c(cc1OCCCOc1cc3N=C[C@H]4N(C(=O)c3cc1OC)CC(=C)C4)N=C[C@H]1N(C2=O)CC(=C)C1
Standard InCHI:	InChI=1S/C31H32N4O6/c1-18-8-20-14-32-24-12-28(26(38-3)10-22(24)30(36)34(20)16-18)40-6-5-7-41-29-13-25-23(11-27(29)39-4)31(37)35-17-19(2)9-21(35)15-33-25/h10-15,20-21H,1-2,5-9,16-17H2,3-4H3/t20-,21-/m0/s1
Standard InCHIKey:	RWZVMMQNDHPRQD-SFTDATJTSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7559

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	328
0.1-0.2	2054
0.2-0.3	8415
0.3-0.4	4308
0.4-0.5	8889
0.5-0.6	6246
0.6-0.7	609
0.7-0.8	38
0.8-0.85	2
0.85-0.9	1
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
High Similarity	0.8911	NPC313327
Intermediate Similarity	0.8276	NPC163829
Intermediate Similarity	0.8058	NPC158551
Intermediate Similarity	0.7619	NPC473460
Intermediate Similarity	0.755	NPC270301
Intermediate Similarity	0.7488	NPC198401
Intermediate Similarity	0.7445	NPC172222
Intermediate Similarity	0.7442	NPC471561
Intermediate Similarity	0.7419	NPC159815
Intermediate Similarity	0.7419	NPC10732
Intermediate Similarity	0.7418	NPC268077
Intermediate Similarity	0.7349	NPC16249
Intermediate Similarity	0.7291	NPC28368
Intermediate Similarity	0.729	NPC207971
Intermediate Similarity	0.7281	NPC475133
Intermediate Similarity	0.723	NPC127178
Intermediate Similarity	0.7217	NPC71124
Intermediate Similarity	0.7209	NPC41216
Intermediate Similarity	0.7188	NPC10653
Intermediate Similarity	0.7188	NPC318525
Intermediate Similarity	0.7176	NPC473422
Intermediate Similarity	0.7176	NPC475147
Intermediate Similarity	0.7157	NPC5167
Intermediate Similarity	0.713	NPC126556
Intermediate Similarity	0.7124	NPC148124
Intermediate Similarity	0.7111	NPC476069
Intermediate Similarity	0.7109	NPC254957
Intermediate Similarity	0.7103	NPC5374
Intermediate Similarity	0.7085	NPC299582
Intermediate Similarity	0.7083	NPC473005
Intermediate Similarity	0.708	NPC99724
Intermediate Similarity	0.7074	NPC248903
Intermediate Similarity	0.7066	NPC303374
Intermediate Similarity	0.7062	NPC204970
Intermediate Similarity	0.7059	NPC220241
Intermediate Similarity	0.7059	NPC295479
Intermediate Similarity	0.7056	NPC100863
Intermediate Similarity	0.7054	NPC195636
Intermediate Similarity	0.7031	NPC26928
Intermediate Similarity	0.7022	NPC87560
Intermediate Similarity	0.7022	NPC195120
Remote Similarity	0.6996	NPC268223
Remote Similarity	0.699	NPC85613
Remote Similarity	0.6987	NPC122886
Remote Similarity	0.6982	NPC471532
Remote Similarity	0.6957	NPC476436
Remote Similarity	0.6951	NPC470481
Remote Similarity	0.6951	NPC470482
Remote Similarity	0.6951	NPC119722
Remote Similarity	0.6941	NPC14339
Remote Similarity	0.6937	NPC269449
Remote Similarity	0.693	NPC128476
Remote Similarity	0.6919	NPC471650
Remote Similarity	0.6894	NPC160113
Remote Similarity	0.6894	NPC476220
Remote Similarity	0.6887	NPC174629
Remote Similarity	0.6886	NPC118154
Remote Similarity	0.6886	NPC157983
Remote Similarity	0.6875	NPC116178
Remote Similarity	0.6872	NPC182853
Remote Similarity	0.6869	NPC470708
Remote Similarity	0.6864	NPC291173
Remote Similarity	0.6858	NPC471531
Remote Similarity	0.6857	NPC473007
Remote Similarity	0.685	NPC93653
Remote Similarity	0.6847	NPC207873
Remote Similarity	0.6847	NPC100573
Remote Similarity	0.6844	NPC321166
Remote Similarity	0.6844	NPC473006
Remote Similarity	0.6844	NPC217903
Remote Similarity	0.6842	NPC314659
Remote Similarity	0.684	NPC19175
Remote Similarity	0.6837	NPC243626
Remote Similarity	0.6835	NPC138830
Remote Similarity	0.6835	NPC67904
Remote Similarity	0.6826	NPC71539
Remote Similarity	0.6826	NPC250960
Remote Similarity	0.6822	NPC253675
Remote Similarity	0.6822	NPC473004
Remote Similarity	0.6809	NPC476429
Remote Similarity	0.6808	NPC473008
Remote Similarity	0.6802	NPC198160
Remote Similarity	0.68	NPC127996
Remote Similarity	0.6794	NPC197335
Remote Similarity	0.6783	NPC118189
Remote Similarity	0.6778	NPC476258
Remote Similarity	0.6778	NPC304837
Remote Similarity	0.6776	NPC1820
Remote Similarity	0.6774	NPC272706
Remote Similarity	0.6768	NPC119669
Remote Similarity	0.6766	NPC217176
Remote Similarity	0.6748	NPC86469
Remote Similarity	0.6745	NPC116007
Remote Similarity	0.6745	NPC83511
Remote Similarity	0.6738	NPC266994
Remote Similarity	0.6731	NPC9475
Remote Similarity	0.6726	NPC308943
Remote Similarity	0.6723	NPC154922
Remote Similarity	0.6715	NPC164608
Remote Similarity	0.671	NPC76478
Remote Similarity	0.6708	NPC168922
Remote Similarity	0.6699	NPC308267
Remote Similarity	0.6695	NPC231924
Remote Similarity	0.6682	NPC477161
Remote Similarity	0.6681	NPC82541
Remote Similarity	0.6681	NPC74216
Remote Similarity	0.668	NPC1608
Remote Similarity	0.6667	NPC153631
Remote Similarity	0.6667	NPC283810
Remote Similarity	0.6667	NPC55470
Remote Similarity	0.6667	NPC73280
Remote Similarity	0.6667	NPC168250
Remote Similarity	0.6667	NPC222524
Remote Similarity	0.6667	NPC234933
Remote Similarity	0.6652	NPC134702
Remote Similarity	0.6652	NPC77777
Remote Similarity	0.6651	NPC477258
Remote Similarity	0.6651	NPC45389
Remote Similarity	0.6639	NPC120239
Remote Similarity	0.6638	NPC329830
Remote Similarity	0.6626	NPC188400
Remote Similarity	0.6623	NPC108826
Remote Similarity	0.6622	NPC90185
Remote Similarity	0.6621	NPC161804
Remote Similarity	0.662	NPC22476
Remote Similarity	0.662	NPC138083
Remote Similarity	0.661	NPC66777
Remote Similarity	0.6606	NPC230313
Remote Similarity	0.6605	NPC169387
Remote Similarity	0.6605	NPC477259
Remote Similarity	0.6605	NPC477186
Remote Similarity	0.6603	NPC303581
Remote Similarity	0.6603	NPC67978
Remote Similarity	0.6594	NPC146976
Remote Similarity	0.6594	NPC148391
Remote Similarity	0.6589	NPC276120
Remote Similarity	0.6588	NPC39822
Remote Similarity	0.6588	NPC35680
Remote Similarity	0.6588	NPC32064
Remote Similarity	0.6585	NPC270515
Remote Similarity	0.6584	NPC113455
Remote Similarity	0.6578	NPC478075
Remote Similarity	0.6574	NPC283207
Remote Similarity	0.6568	NPC13249
Remote Similarity	0.6568	NPC470480
Remote Similarity	0.6567	NPC46259
Remote Similarity	0.6562	NPC87714
Remote Similarity	0.656	NPC94499
Remote Similarity	0.6553	NPC115588
Remote Similarity	0.6552	NPC288110
Remote Similarity	0.655	NPC114468
Remote Similarity	0.655	NPC236668
Remote Similarity	0.6542	NPC102760
Remote Similarity	0.654	NPC471762
Remote Similarity	0.654	NPC194740
Remote Similarity	0.6537	NPC135006
Remote Similarity	0.6537	NPC26353
Remote Similarity	0.6522	NPC2905
Remote Similarity	0.6516	NPC193906
Remote Similarity	0.6516	NPC112937
Remote Similarity	0.6516	NPC23080
Remote Similarity	0.6513	NPC470821
Remote Similarity	0.6512	NPC87391
Remote Similarity	0.651	NPC100734
Remote Similarity	0.651	NPC88923
Remote Similarity	0.651	NPC315634
Remote Similarity	0.6505	NPC254700
Remote Similarity	0.6498	NPC174122
Remote Similarity	0.6498	NPC208890
Remote Similarity	0.6498	NPC64140
Remote Similarity	0.6498	NPC157931
Remote Similarity	0.6498	NPC473458
Remote Similarity	0.6496	NPC7560
Remote Similarity	0.6494	NPC38964
Remote Similarity	0.6493	NPC329992
Remote Similarity	0.6478	NPC30749
Remote Similarity	0.6476	NPC317709
Remote Similarity	0.6476	NPC329329
Remote Similarity	0.6473	NPC15987
Remote Similarity	0.6468	NPC28510
Remote Similarity	0.6468	NPC92803
Remote Similarity	0.6462	NPC287152
Remote Similarity	0.6461	NPC151171
Remote Similarity	0.6459	NPC471648
Remote Similarity	0.6452	NPC234069
Remote Similarity	0.6449	NPC27887
Remote Similarity	0.6441	NPC127085
Remote Similarity	0.6438	NPC82056
Remote Similarity	0.6438	NPC206109
Remote Similarity	0.6438	NPC114039
Remote Similarity	0.6438	NPC63152
Remote Similarity	0.6435	NPC305542
Remote Similarity	0.6435	NPC262725
Remote Similarity	0.6432	NPC98416
Remote Similarity	0.6432	NPC222561
Remote Similarity	0.6432	NPC212123
Remote Similarity	0.6429	NPC478078
Remote Similarity	0.6426	NPC203373
Remote Similarity	0.6425	NPC33256
Remote Similarity	0.6422	NPC29531

Drug Structure

NPD7559 OpenBabel08211712022D 41 46 0 0 1 0 0 0 0 0999 V2000 -12.9461 -2.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5044 0.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0869 -1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2209 -3.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2209 -4.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 -2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8666 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8189 -2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6228 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8189 -4.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6228 -1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4417 -4.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1645 -2.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 0.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0451 -2.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6034 0.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8756 -3.9010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4339 -0.9010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6850 -3.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6850 -4.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 -1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9529 -3.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9529 -4.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 -1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4668 -2.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4668 -5.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -2.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4417 -3.0000 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 -9.2443 -1.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 1.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0869 -2.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 0.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0869 -4.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 -1.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 19 2 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 22 2 0 0 0 0 10 26 1 0 0 0 0 11 23 2 0 0 0 0 11 27 1 0 0 0 0 12 24 2 0 0 0 0 12 28 1 0 0 0 0 13 25 2 0 0 0 0 13 29 1 0 0 0 0 14 20 1 0 0 0 0 14 32 2 0 0 0 0 15 21 1 0 0 0 0 15 33 2 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 20 8 1 6 0 0 0 20 34 1 0 0 0 0 21 9 1 1 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 30 1 0 0 0 0 23 25 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 28 2 0 0 0 0 26 38 1 0 0 0 0 27 29 2 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 30 34 1 0 0 0 0 30 36 2 0 0 0 0 31 35 1 0 0 0 0 31 37 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007452
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	556.23
ALogP	-1.157
MLogP	3.77
XLogP	2.098
HDA	6
HBD	0
Rotatable Bonds	10
TPSA	102.26
RO5 Violation	0