NPASS drugs

Drug Information

Drug ID:	NPD7073
Drug Name:
Molecular Formula:	C28H34N4O3
Canonical SMILES:	CNC1CC2OC(C1OC)(C)n1c3CCCCc3c3c1c1n2c2CCCCc2c1c1c3CN=C1O
Standard InCHI:	InChI=1S/C28H34N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h17,20,26,29H,4-13H2,1-3H3,(H,30,33)
Standard InCHIKey:	VJTABXDSZIOUGU-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7073

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	365
0.1-0.2	1858
0.2-0.3	10738
0.3-0.4	13045
0.4-0.5	2348
0.5-0.6	1824
0.6-0.7	685
0.7-0.8	23
0.8-0.85	2
0.85-0.9	0
0.9-0.95	2
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	0.945	NPC98371
High Similarity	0.945	NPC313884
Intermediate Similarity	0.8045	NPC94428
Intermediate Similarity	0.8045	NPC263937
Intermediate Similarity	0.793	NPC107836
Intermediate Similarity	0.7833	NPC195314
Intermediate Similarity	0.7778	NPC45048
Intermediate Similarity	0.7737	NPC279589
Intermediate Similarity	0.75	NPC294620
Intermediate Similarity	0.7466	NPC471506
Intermediate Similarity	0.7458	NPC1203
Intermediate Similarity	0.7381	NPC472842
Intermediate Similarity	0.7301	NPC476492
Intermediate Similarity	0.7284	NPC472207
Intermediate Similarity	0.7264	NPC32200
Intermediate Similarity	0.7253	NPC81175
Intermediate Similarity	0.7169	NPC475422
Intermediate Similarity	0.716	NPC472846
Intermediate Similarity	0.7149	NPC31700
Intermediate Similarity	0.7085	NPC251936
Intermediate Similarity	0.7078	NPC87755
Intermediate Similarity	0.7039	NPC314394
Intermediate Similarity	0.7035	NPC132642
Intermediate Similarity	0.7014	NPC126066
Intermediate Similarity	0.7009	NPC472027
Intermediate Similarity	0.7005	NPC19679
Intermediate Similarity	0.7	NPC314957
Remote Similarity	0.6996	NPC478074
Remote Similarity	0.6974	NPC162748
Remote Similarity	0.6971	NPC472294
Remote Similarity	0.6967	NPC95783
Remote Similarity	0.6958	NPC471891
Remote Similarity	0.6957	NPC227908
Remote Similarity	0.6955	NPC473362
Remote Similarity	0.6955	NPC166492
Remote Similarity	0.6948	NPC473178
Remote Similarity	0.6929	NPC471564
Remote Similarity	0.6923	NPC472110
Remote Similarity	0.6923	NPC472109
Remote Similarity	0.692	NPC473757
Remote Similarity	0.69	NPC41318
Remote Similarity	0.69	NPC469312
Remote Similarity	0.6897	NPC253580
Remote Similarity	0.6892	NPC476116
Remote Similarity	0.6878	NPC329688
Remote Similarity	0.6878	NPC189812
Remote Similarity	0.687	NPC472843
Remote Similarity	0.6857	NPC473189
Remote Similarity	0.6853	NPC470126
Remote Similarity	0.6853	NPC183426
Remote Similarity	0.6853	NPC6215
Remote Similarity	0.6849	NPC477861
Remote Similarity	0.6849	NPC193761
Remote Similarity	0.6844	NPC476493
Remote Similarity	0.6842	NPC472444
Remote Similarity	0.684	NPC46413
Remote Similarity	0.6824	NPC33949
Remote Similarity	0.682	NPC265576
Remote Similarity	0.6818	NPC477135
Remote Similarity	0.6816	NPC469589
Remote Similarity	0.6814	NPC250835
Remote Similarity	0.6809	NPC132329
Remote Similarity	0.6806	NPC205403
Remote Similarity	0.68	NPC94157
Remote Similarity	0.6786	NPC5145
Remote Similarity	0.6784	NPC183407
Remote Similarity	0.6781	NPC473185
Remote Similarity	0.6779	NPC133261
Remote Similarity	0.6777	NPC15102
Remote Similarity	0.677	NPC469592
Remote Similarity	0.677	NPC475602
Remote Similarity	0.677	NPC472845
Remote Similarity	0.677	NPC471080
Remote Similarity	0.6763	NPC56618
Remote Similarity	0.6739	NPC86078
Remote Similarity	0.6736	NPC473565
Remote Similarity	0.6726	NPC477065
Remote Similarity	0.6725	NPC473310
Remote Similarity	0.6723	NPC472844
Remote Similarity	0.6712	NPC475070
Remote Similarity	0.6709	NPC475258
Remote Similarity	0.6699	NPC472443
Remote Similarity	0.6699	NPC141377
Remote Similarity	0.6698	NPC62510
Remote Similarity	0.6697	NPC229332
Remote Similarity	0.6697	NPC232130
Remote Similarity	0.6695	NPC476451
Remote Similarity	0.6695	NPC473183
Remote Similarity	0.6683	NPC472122
Remote Similarity	0.6683	NPC24594
Remote Similarity	0.6682	NPC472108
Remote Similarity	0.6682	NPC139291
Remote Similarity	0.6682	NPC48938
Remote Similarity	0.6682	NPC475288
Remote Similarity	0.6681	NPC314954
Remote Similarity	0.6681	NPC473184
Remote Similarity	0.6681	NPC304926
Remote Similarity	0.6681	NPC476041
Remote Similarity	0.6667	NPC202503
Remote Similarity	0.6667	NPC34508
Remote Similarity	0.6667	NPC909
Remote Similarity	0.6667	NPC475338
Remote Similarity	0.6667	NPC478157
Remote Similarity	0.6652	NPC473180
Remote Similarity	0.6652	NPC469594
Remote Similarity	0.6651	NPC211997
Remote Similarity	0.6651	NPC326575
Remote Similarity	0.665	NPC280548
Remote Similarity	0.6636	NPC473177
Remote Similarity	0.6635	NPC472586
Remote Similarity	0.662	NPC476319
Remote Similarity	0.6619	NPC270009
Remote Similarity	0.6618	NPC476118
Remote Similarity	0.6618	NPC158129
Remote Similarity	0.661	NPC56109
Remote Similarity	0.661	NPC191382
Remote Similarity	0.6609	NPC155444
Remote Similarity	0.6607	NPC475841
Remote Similarity	0.6607	NPC474145
Remote Similarity	0.6606	NPC249040
Remote Similarity	0.6603	NPC134586
Remote Similarity	0.6598	NPC160898
Remote Similarity	0.6598	NPC41679
Remote Similarity	0.6588	NPC187827
Remote Similarity	0.6588	NPC472105
Remote Similarity	0.6584	NPC478081
Remote Similarity	0.6579	NPC475778
Remote Similarity	0.6574	NPC469497
Remote Similarity	0.6574	NPC106833
Remote Similarity	0.6573	NPC284678
Remote Similarity	0.6569	NPC473182
Remote Similarity	0.6564	NPC199667
Remote Similarity	0.6562	NPC470500
Remote Similarity	0.6555	NPC477531
Remote Similarity	0.6555	NPC475253
Remote Similarity	0.6549	NPC475910
Remote Similarity	0.6543	NPC477066
Remote Similarity	0.6542	NPC325976
Remote Similarity	0.6542	NPC188387
Remote Similarity	0.6542	NPC163421
Remote Similarity	0.654	NPC252251
Remote Similarity	0.6538	NPC280272
Remote Similarity	0.6537	NPC312645
Remote Similarity	0.6535	NPC208284
Remote Similarity	0.6529	NPC278540
Remote Similarity	0.6528	NPC128751
Remote Similarity	0.6528	NPC246700
Remote Similarity	0.6527	NPC469554
Remote Similarity	0.6524	NPC477533
Remote Similarity	0.6522	NPC317430
Remote Similarity	0.652	NPC478158
Remote Similarity	0.652	NPC478080
Remote Similarity	0.652	NPC473181
Remote Similarity	0.6516	NPC473540
Remote Similarity	0.6516	NPC212213
Remote Similarity	0.6515	NPC295228
Remote Similarity	0.6513	NPC326363
Remote Similarity	0.6513	NPC209174
Remote Similarity	0.6507	NPC472123
Remote Similarity	0.6507	NPC313791
Remote Similarity	0.6505	NPC470508
Remote Similarity	0.6504	NPC469734
Remote Similarity	0.6502	NPC471583
Remote Similarity	0.6502	NPC471782
Remote Similarity	0.65	NPC323752
Remote Similarity	0.6496	NPC477532
Remote Similarity	0.6494	NPC469928
Remote Similarity	0.6494	NPC477110
Remote Similarity	0.6493	NPC59269
Remote Similarity	0.6489	NPC470505
Remote Similarity	0.6488	NPC28945
Remote Similarity	0.6484	NPC474177
Remote Similarity	0.6481	NPC242446
Remote Similarity	0.6481	NPC475476
Remote Similarity	0.6481	NPC473179
Remote Similarity	0.6479	NPC192270
Remote Similarity	0.6473	NPC474116
Remote Similarity	0.6473	NPC162730
Remote Similarity	0.6471	NPC153042
Remote Similarity	0.6471	NPC67056
Remote Similarity	0.6463	NPC311451
Remote Similarity	0.6462	NPC215795
Remote Similarity	0.6462	NPC176199
Remote Similarity	0.646	NPC472111
Remote Similarity	0.6457	NPC329747
Remote Similarity	0.6456	NPC472587
Remote Similarity	0.6456	NPC319232
Remote Similarity	0.6456	NPC24370
Remote Similarity	0.6455	NPC133366
Remote Similarity	0.6452	NPC34271
Remote Similarity	0.645	NPC288445
Remote Similarity	0.645	NPC160527
Remote Similarity	0.645	NPC473650
Remote Similarity	0.645	NPC97388
Remote Similarity	0.6449	NPC473312
Remote Similarity	0.6449	NPC477067
Remote Similarity	0.6449	NPC478082
Remote Similarity	0.6444	NPC223427
Remote Similarity	0.6438	NPC477714
Remote Similarity	0.6429	NPC476491

Drug Structure

NPD7073 OpenBabel08211711362D 37 44 0 0 1 0 0 0 0 0999 V2000 0.7934 -1.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4356 3.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 0.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9886 2.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9885 1.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 -0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1554 3.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0269 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 1.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 -0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3217 2.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 1.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 2.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 0.9834 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3216 1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 0.4883 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0121 1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 2.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 3.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 0.5600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3789 4.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6906 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7935 1.9160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3357 4.1457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 1.1790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 0.4884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 4.7952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7557 0.8395 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 1.7943 2.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 5.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 34 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 26 1 0 0 0 0 17 29 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 31 1 0 0 0 0 20 35 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 28 1 0 0 0 0 26 34 1 0 0 0 0 27 30 2 0 0 0 0 27 33 1 0 0 0 0 28 32 1 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 33 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000628
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23644059
ChEBI
CAS Number

Drug Properties

Molecular Weight	474.26
ALogP	-1.4931
MLogP	3.77
XLogP	3.487
HDA	7
HBD	2
Rotatable Bonds	6
TPSA	72.94
RO5 Violation	0