NPASS drugs

Drug Information

Drug ID:	NPD7284
Drug Name:
Molecular Formula:	C29H38N4O7
Canonical SMILES:	COc1ccc2c(c1)nc1c(n2)CCCCC[C@@H]2C[C@H]2OC(=N[C@H](C(=O)N2C[C@H](O1)C[C@H]2C(=O)O)C(C)(C)C)O
Standard InCHI:	InChI=1S/C29H38N4O7/c1-29(2,3)24-26(34)33-15-18(14-22(33)27(35)36)39-25-20(30-19-11-10-17(38-4)13-21(19)31-25)9-7-5-6-8-16-12-23(16)40-28(37)32-24/h10-11,13,16,18,22-24H,5-9,12,14-15H2,1-4H3,(H,32,37)(H,35,36)/t16-,18-,22+,23-,24-/m1/s1
Standard InCHIKey:	IVROMYPOGKZNLP-FDOFPDFBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7284

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	279
0.1-0.2	1559
0.2-0.3	9374
0.3-0.4	7104
0.4-0.5	9241
0.5-0.6	2292
0.6-0.7	974
0.7-0.8	67
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	0.7533	NPC315804
Intermediate Similarity	0.7533	NPC313804
Intermediate Similarity	0.7443	NPC470586
Intermediate Similarity	0.7432	NPC316403
Intermediate Similarity	0.7426	NPC184680
Intermediate Similarity	0.7424	NPC128115
Intermediate Similarity	0.7422	NPC472098
Intermediate Similarity	0.7418	NPC110741
Intermediate Similarity	0.7395	NPC474183
Intermediate Similarity	0.7395	NPC470785
Intermediate Similarity	0.7387	NPC471736
Intermediate Similarity	0.7381	NPC118776
Intermediate Similarity	0.7364	NPC477586
Intermediate Similarity	0.7364	NPC477590
Intermediate Similarity	0.7364	NPC477585
Intermediate Similarity	0.7364	NPC477588
Intermediate Similarity	0.7358	NPC472435
Intermediate Similarity	0.7339	NPC472436
Intermediate Similarity	0.7336	NPC303658
Intermediate Similarity	0.7325	NPC152768
Intermediate Similarity	0.7325	NPC148183
Intermediate Similarity	0.7322	NPC470784
Intermediate Similarity	0.7303	NPC124300
Intermediate Similarity	0.728	NPC477589
Intermediate Similarity	0.728	NPC477587
Intermediate Similarity	0.7273	NPC291609
Intermediate Similarity	0.7244	NPC308392
Intermediate Similarity	0.7234	NPC186351
Intermediate Similarity	0.722	NPC475816
Intermediate Similarity	0.7217	NPC305984
Intermediate Similarity	0.7213	NPC310618
Intermediate Similarity	0.7212	NPC469589
Intermediate Similarity	0.7203	NPC194740
Intermediate Similarity	0.7172	NPC472434
Intermediate Similarity	0.7156	NPC472111
Intermediate Similarity	0.715	NPC320394
Intermediate Similarity	0.7131	NPC316224
Intermediate Similarity	0.7131	NPC311906
Intermediate Similarity	0.7124	NPC472099
Intermediate Similarity	0.7119	NPC99891
Intermediate Similarity	0.7118	NPC264176
Intermediate Similarity	0.7113	NPC475720
Intermediate Similarity	0.7113	NPC474192
Intermediate Similarity	0.7098	NPC227824
Intermediate Similarity	0.7097	NPC133609
Intermediate Similarity	0.7094	NPC60621
Intermediate Similarity	0.7093	NPC287208
Intermediate Similarity	0.7089	NPC244536
Intermediate Similarity	0.7083	NPC473105
Intermediate Similarity	0.7076	NPC21638
Intermediate Similarity	0.7046	NPC24370
Intermediate Similarity	0.7046	NPC319232
Intermediate Similarity	0.7039	NPC96321
Intermediate Similarity	0.7039	NPC473041
Intermediate Similarity	0.7033	NPC1527
Intermediate Similarity	0.7029	NPC95240
Intermediate Similarity	0.7022	NPC295898
Intermediate Similarity	0.7017	NPC304307
Intermediate Similarity	0.7017	NPC118559
Intermediate Similarity	0.7017	NPC34580
Intermediate Similarity	0.7017	NPC124920
Intermediate Similarity	0.7013	NPC471080
Intermediate Similarity	0.7013	NPC151781
Intermediate Similarity	0.7013	NPC316181
Intermediate Similarity	0.7013	NPC74562
Intermediate Similarity	0.7013	NPC469592
Intermediate Similarity	0.7	NPC189079
Remote Similarity	0.6987	NPC174672
Remote Similarity	0.6987	NPC100547
Remote Similarity	0.6971	NPC54803
Remote Similarity	0.6971	NPC321592
Remote Similarity	0.6966	NPC469594
Remote Similarity	0.6958	NPC322135
Remote Similarity	0.6958	NPC223409
Remote Similarity	0.6957	NPC285635
Remote Similarity	0.6951	NPC267928
Remote Similarity	0.6946	NPC261251
Remote Similarity	0.6942	NPC141053
Remote Similarity	0.6942	NPC284888
Remote Similarity	0.6942	NPC323752
Remote Similarity	0.6942	NPC323198
Remote Similarity	0.694	NPC476287
Remote Similarity	0.693	NPC475841
Remote Similarity	0.693	NPC474145
Remote Similarity	0.6929	NPC260434
Remote Similarity	0.6929	NPC14288
Remote Similarity	0.692	NPC165964
Remote Similarity	0.6916	NPC476098
Remote Similarity	0.6913	NPC174758
Remote Similarity	0.6904	NPC214142
Remote Similarity	0.6898	NPC219963
Remote Similarity	0.6894	NPC197141
Remote Similarity	0.6892	NPC79293
Remote Similarity	0.6892	NPC279401
Remote Similarity	0.6883	NPC219664
Remote Similarity	0.687	NPC82548
Remote Similarity	0.6856	NPC277350
Remote Similarity	0.6853	NPC146418
Remote Similarity	0.6851	NPC312645
Remote Similarity	0.6849	NPC478141
Remote Similarity	0.6844	NPC33064
Remote Similarity	0.6844	NPC245055
Remote Similarity	0.6842	NPC314222
Remote Similarity	0.6842	NPC317572
Remote Similarity	0.6842	NPC196449
Remote Similarity	0.6842	NPC260909
Remote Similarity	0.6838	NPC477979
Remote Similarity	0.6829	NPC131486
Remote Similarity	0.6829	NPC82472
Remote Similarity	0.6826	NPC53344
Remote Similarity	0.6825	NPC473800
Remote Similarity	0.6824	NPC203168
Remote Similarity	0.6822	NPC314270
Remote Similarity	0.682	NPC161887
Remote Similarity	0.682	NPC266551
Remote Similarity	0.6816	NPC226202
Remote Similarity	0.6814	NPC18487
Remote Similarity	0.6809	NPC330009
Remote Similarity	0.6809	NPC469928
Remote Similarity	0.6808	NPC258773
Remote Similarity	0.6803	NPC220852
Remote Similarity	0.6797	NPC475910
Remote Similarity	0.6795	NPC250448
Remote Similarity	0.6792	NPC97746
Remote Similarity	0.6784	NPC315957
Remote Similarity	0.6784	NPC19872
Remote Similarity	0.6783	NPC472286
Remote Similarity	0.6783	NPC472287
Remote Similarity	0.6773	NPC161801
Remote Similarity	0.6771	NPC204970
Remote Similarity	0.6766	NPC16066
Remote Similarity	0.6759	NPC283152
Remote Similarity	0.6757	NPC174629
Remote Similarity	0.6755	NPC237901
Remote Similarity	0.6755	NPC195788
Remote Similarity	0.6753	NPC321428
Remote Similarity	0.6752	NPC26679
Remote Similarity	0.6751	NPC131885
Remote Similarity	0.675	NPC205372
Remote Similarity	0.6748	NPC272549
Remote Similarity	0.6742	NPC471303
Remote Similarity	0.6738	NPC269367
Remote Similarity	0.6738	NPC471304
Remote Similarity	0.6737	NPC288349
Remote Similarity	0.6737	NPC274982
Remote Similarity	0.6736	NPC140296
Remote Similarity	0.6736	NPC110151
Remote Similarity	0.6736	NPC310118
Remote Similarity	0.6733	NPC58209
Remote Similarity	0.6727	NPC20249
Remote Similarity	0.6723	NPC298436
Remote Similarity	0.6723	NPC89508
Remote Similarity	0.6721	NPC285343
Remote Similarity	0.672	NPC75179
Remote Similarity	0.672	NPC188400
Remote Similarity	0.6719	NPC26543
Remote Similarity	0.6708	NPC314954
Remote Similarity	0.6707	NPC148889
Remote Similarity	0.6706	NPC329982
Remote Similarity	0.6706	NPC244543
Remote Similarity	0.6697	NPC314573
Remote Similarity	0.6696	NPC223427
Remote Similarity	0.6693	NPC258048
Remote Similarity	0.6693	NPC81939
Remote Similarity	0.6682	NPC211997
Remote Similarity	0.668	NPC473540
Remote Similarity	0.668	NPC478080
Remote Similarity	0.668	NPC166712
Remote Similarity	0.668	NPC64216
Remote Similarity	0.6667	NPC284685
Remote Similarity	0.6667	NPC14339
Remote Similarity	0.6667	NPC66083
Remote Similarity	0.6667	NPC8022
Remote Similarity	0.6667	NPC329631
Remote Similarity	0.6667	NPC192306
Remote Similarity	0.6667	NPC470799
Remote Similarity	0.6667	NPC475666
Remote Similarity	0.6654	NPC209981
Remote Similarity	0.6652	NPC311357
Remote Similarity	0.6652	NPC42591
Remote Similarity	0.6641	NPC314882
Remote Similarity	0.6641	NPC315467
Remote Similarity	0.6641	NPC470042
Remote Similarity	0.664	NPC182222
Remote Similarity	0.664	NPC218388
Remote Similarity	0.6639	NPC148124
Remote Similarity	0.6638	NPC315638
Remote Similarity	0.6638	NPC314855
Remote Similarity	0.6638	NPC313345
Remote Similarity	0.6638	NPC329747
Remote Similarity	0.6638	NPC313796
Remote Similarity	0.6637	NPC57994
Remote Similarity	0.6637	NPC289299
Remote Similarity	0.6636	NPC134586
Remote Similarity	0.6627	NPC315893
Remote Similarity	0.6627	NPC313587
Remote Similarity	0.6627	NPC316110
Remote Similarity	0.6626	NPC469554
Remote Similarity	0.6625	NPC323969
Remote Similarity	0.6624	NPC185782

Drug Structure

NPD7284 OpenBabel08211711362D 42 46 0 0 1 0 0 0 0 0999 V2000 0.5977 3.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 2.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 4.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8674 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8204 -2.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 -2.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6865 -1.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8508 -2.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3293 -0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1354 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2694 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2694 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5155 3.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8204 3.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 -1.7057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1354 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6865 2.7057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4033 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6713 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4033 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 4.0124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3420 -0.9397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9848 2.7057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6713 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8508 3.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4164 4.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 3.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5373 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5373 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 1.9397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 3.3794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5088 4.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4767 5.3392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1824 5.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9848 1.1736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0014 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3293 1.9397 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 -4.0088 6.6248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6276 0.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 8 1 1 0 0 0 16 23 1 0 0 0 0 17 38 1 0 0 0 0 18 14 1 6 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 30 2 0 0 0 0 20 25 2 0 0 0 0 20 30 1 0 0 0 0 21 31 2 0 0 0 0 22 27 1 1 0 0 0 22 33 1 0 0 0 0 23 12 1 6 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 29 1 6 0 0 0 24 32 1 0 0 0 0 25 31 1 0 0 0 0 25 39 1 0 0 0 0 26 33 1 0 0 0 0 26 34 2 0 0 0 0 27 35 2 0 0 0 0 27 36 1 0 0 0 0 28 32 2 3 0 0 0 28 37 1 0 0 0 0 28 40 1 0 0 0 0 36 41 1 0 0 0 0 37 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001216
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46930991
ChEBI
CAS Number

Drug Properties

Molecular Weight	554.27
ALogP	-0.1498
MLogP	3.44
XLogP	4.322
HDA	9
HBD	2
Rotatable Bonds	9
TPSA	143.67
RO5 Violation	0