NPASS drugs

Drug Information

Drug ID:	NPD7239
Drug Name:	NCX-1015
Molecular Formula:	C29H33NO9
Canonical SMILES:	O=N(=O)OCc1ccc(cc1)C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
Standard InCHI:	InChI=1S/C29H33NO9/c1-27-11-9-20(31)13-19(27)7-8-21-22-10-12-29(35,28(22,2)14-23(32)25(21)27)24(33)16-38-26(34)18-5-3-17(4-6-18)15-39-30(36)37/h3-6,9,11,13,21-23,25,32,35H,7-8,10,12,14-16H2,1-2H3/t21-,22-,23-,25+,27-,28-,29-/m0/s1
Standard InCHIKey:	MJHYBJOMJPGNMM-KGWLDMEJSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7239

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	212
0.1-0.2	901
0.2-0.3	1745
0.3-0.4	3173
0.4-0.5	6648
0.5-0.6	10452
0.6-0.7	6787
0.7-0.8	842
0.8-0.85	126
0.85-0.9	4
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	0.8803	NPC126516
High Similarity	0.8671	NPC329913
High Similarity	0.8671	NPC203486
High Similarity	0.8609	NPC125033
Intermediate Similarity	0.8414	NPC48929
Intermediate Similarity	0.8414	NPC477368
Intermediate Similarity	0.8392	NPC272946
Intermediate Similarity	0.8356	NPC232888
Intermediate Similarity	0.8356	NPC477367
Intermediate Similarity	0.8345	NPC477364
Intermediate Similarity	0.8333	NPC72915
Intermediate Similarity	0.8333	NPC70344
Intermediate Similarity	0.8323	NPC161151
Intermediate Similarity	0.8312	NPC101043
Intermediate Similarity	0.8312	NPC306799
Intermediate Similarity	0.8312	NPC471103
Intermediate Similarity	0.8302	NPC55744
Intermediate Similarity	0.8301	NPC81698
Intermediate Similarity	0.8301	NPC60509
Intermediate Similarity	0.8301	NPC250046
Intermediate Similarity	0.8269	NPC473632
Intermediate Similarity	0.8269	NPC132599
Intermediate Similarity	0.8269	NPC469730
Intermediate Similarity	0.8267	NPC182869
Intermediate Similarity	0.8247	NPC7095
Intermediate Similarity	0.8247	NPC473214
Intermediate Similarity	0.8247	NPC470245
Intermediate Similarity	0.8247	NPC165260
Intermediate Similarity	0.8247	NPC198455
Intermediate Similarity	0.8247	NPC161239
Intermediate Similarity	0.8239	NPC275576
Intermediate Similarity	0.8224	NPC127857
Intermediate Similarity	0.8219	NPC472656
Intermediate Similarity	0.8217	NPC106895
Intermediate Similarity	0.8212	NPC153214
Intermediate Similarity	0.8194	NPC51602
Intermediate Similarity	0.8182	NPC476975
Intermediate Similarity	0.8182	NPC470753
Intermediate Similarity	0.8182	NPC473220
Intermediate Similarity	0.8182	NPC473215
Intermediate Similarity	0.8182	NPC169913
Intermediate Similarity	0.817	NPC473602
Intermediate Similarity	0.817	NPC475552
Intermediate Similarity	0.8163	NPC477359
Intermediate Similarity	0.8153	NPC473611
Intermediate Similarity	0.8153	NPC469456
Intermediate Similarity	0.8153	NPC472549
Intermediate Similarity	0.8153	NPC282239
Intermediate Similarity	0.8153	NPC21410
Intermediate Similarity	0.8153	NPC473670
Intermediate Similarity	0.8146	NPC472546
Intermediate Similarity	0.8146	NPC183540
Intermediate Similarity	0.8146	NPC475135
Intermediate Similarity	0.8138	NPC42234
Intermediate Similarity	0.8133	NPC472547
Intermediate Similarity	0.8133	NPC90614
Intermediate Similarity	0.8129	NPC112216
Intermediate Similarity	0.8117	NPC205389
Intermediate Similarity	0.8113	NPC476784
Intermediate Similarity	0.8112	NPC470765
Intermediate Similarity	0.8108	NPC472247
Intermediate Similarity	0.8108	NPC23894
Intermediate Similarity	0.8105	NPC471107
Intermediate Similarity	0.8105	NPC478264
Intermediate Similarity	0.8105	NPC471100
Intermediate Similarity	0.8101	NPC217091
Intermediate Similarity	0.8092	NPC163087
Intermediate Similarity	0.8092	NPC477894
Intermediate Similarity	0.8089	NPC473414
Intermediate Similarity	0.8089	NPC242262
Intermediate Similarity	0.8089	NPC472005
Intermediate Similarity	0.8089	NPC219419
Intermediate Similarity	0.8089	NPC249471
Intermediate Similarity	0.8089	NPC237549
Intermediate Similarity	0.8089	NPC256142
Intermediate Similarity	0.8089	NPC304876
Intermediate Similarity	0.8089	NPC472030
Intermediate Similarity	0.8089	NPC265395
Intermediate Similarity	0.8089	NPC472022
Intermediate Similarity	0.8089	NPC1173
Intermediate Similarity	0.8089	NPC257213
Intermediate Similarity	0.8089	NPC158333
Intermediate Similarity	0.8079	NPC472576
Intermediate Similarity	0.8079	NPC87448
Intermediate Similarity	0.8079	NPC118080
Intermediate Similarity	0.8079	NPC291599
Intermediate Similarity	0.8079	NPC97947
Intermediate Similarity	0.8079	NPC27377
Intermediate Similarity	0.8079	NPC474303
Intermediate Similarity	0.8079	NPC41481
Intermediate Similarity	0.8079	NPC473497
Intermediate Similarity	0.8079	NPC475413
Intermediate Similarity	0.8067	NPC276652
Intermediate Similarity	0.8065	NPC473403
Intermediate Similarity	0.8054	NPC477358
Intermediate Similarity	0.8052	NPC478263
Intermediate Similarity	0.805	NPC472393
Intermediate Similarity	0.8041	NPC472250
Intermediate Similarity	0.8039	NPC470152
Intermediate Similarity	0.8039	NPC241951
Intermediate Similarity	0.8039	NPC470231
Intermediate Similarity	0.8039	NPC475759
Intermediate Similarity	0.8038	NPC114357
Intermediate Similarity	0.8038	NPC155329
Intermediate Similarity	0.8038	NPC228204
Intermediate Similarity	0.8038	NPC26033
Intermediate Similarity	0.8038	NPC114410
Intermediate Similarity	0.8038	NPC259144
Intermediate Similarity	0.8038	NPC112523
Intermediate Similarity	0.8037	NPC477491
Intermediate Similarity	0.8027	NPC477360
Intermediate Similarity	0.8025	NPC138641
Intermediate Similarity	0.8025	NPC469648
Intermediate Similarity	0.8025	NPC469647
Intermediate Similarity	0.8025	NPC22571
Intermediate Similarity	0.8025	NPC472548
Intermediate Similarity	0.8025	NPC283875
Intermediate Similarity	0.8014	NPC147561
Intermediate Similarity	0.8013	NPC275592
Intermediate Similarity	0.8013	NPC254558
Intermediate Similarity	0.8013	NPC475660
Intermediate Similarity	0.8013	NPC25484
Intermediate Similarity	0.8013	NPC171207
Intermediate Similarity	0.8013	NPC476173
Intermediate Similarity	0.8013	NPC232583
Intermediate Similarity	0.8013	NPC100913
Intermediate Similarity	0.8013	NPC97667
Intermediate Similarity	0.8013	NPC251294
Intermediate Similarity	0.8	NPC471102
Intermediate Similarity	0.8	NPC39549
Intermediate Similarity	0.7987	NPC472568
Intermediate Similarity	0.7987	NPC473088
Intermediate Similarity	0.7987	NPC70403
Intermediate Similarity	0.7987	NPC472572
Intermediate Similarity	0.7987	NPC477893
Intermediate Similarity	0.7987	NPC184817
Intermediate Similarity	0.7987	NPC470157
Intermediate Similarity	0.7987	NPC265459
Intermediate Similarity	0.7987	NPC472556
Intermediate Similarity	0.7987	NPC476973
Intermediate Similarity	0.7987	NPC200471
Intermediate Similarity	0.7987	NPC472571
Intermediate Similarity	0.7987	NPC177940
Intermediate Similarity	0.7987	NPC471104
Intermediate Similarity	0.7987	NPC158663
Intermediate Similarity	0.7987	NPC290833
Intermediate Similarity	0.7987	NPC470159
Intermediate Similarity	0.7987	NPC171525
Intermediate Similarity	0.7987	NPC270364
Intermediate Similarity	0.7987	NPC472575
Intermediate Similarity	0.7987	NPC29704
Intermediate Similarity	0.7987	NPC469349
Intermediate Similarity	0.7987	NPC477896
Intermediate Similarity	0.7987	NPC96903
Intermediate Similarity	0.7987	NPC475262
Intermediate Similarity	0.7987	NPC174982
Intermediate Similarity	0.7975	NPC134685
Intermediate Similarity	0.7975	NPC472657
Intermediate Similarity	0.7975	NPC77719
Intermediate Similarity	0.7975	NPC11588
Intermediate Similarity	0.7975	NPC472658
Intermediate Similarity	0.7975	NPC229545
Intermediate Similarity	0.7975	NPC248265
Intermediate Similarity	0.7974	NPC95449
Intermediate Similarity	0.7974	NPC45307
Intermediate Similarity	0.7962	NPC470153
Intermediate Similarity	0.7962	NPC472398
Intermediate Similarity	0.7961	NPC213567
Intermediate Similarity	0.7961	NPC224491
Intermediate Similarity	0.7961	NPC473654
Intermediate Similarity	0.7961	NPC16912
Intermediate Similarity	0.7961	NPC242355
Intermediate Similarity	0.7961	NPC266374
Intermediate Similarity	0.7959	NPC470278
Intermediate Similarity	0.7949	NPC76103
Intermediate Similarity	0.7947	NPC9905
Intermediate Similarity	0.7943	NPC473243
Intermediate Similarity	0.7939	NPC40138
Intermediate Similarity	0.7937	NPC469771
Intermediate Similarity	0.7935	NPC474935
Intermediate Similarity	0.7935	NPC312393
Intermediate Similarity	0.7933	NPC472372
Intermediate Similarity	0.7933	NPC285221
Intermediate Similarity	0.7933	NPC472551
Intermediate Similarity	0.7933	NPC472374
Intermediate Similarity	0.7933	NPC472545
Intermediate Similarity	0.7933	NPC194769
Intermediate Similarity	0.7931	NPC472706
Intermediate Similarity	0.7922	NPC11685
Intermediate Similarity	0.7922	NPC95810
Intermediate Similarity	0.7922	NPC70716
Intermediate Similarity	0.7922	NPC188865
Intermediate Similarity	0.7922	NPC57628
Intermediate Similarity	0.7922	NPC125106
Intermediate Similarity	0.7922	NPC95265
Intermediate Similarity	0.7922	NPC25768
Intermediate Similarity	0.7922	NPC472573
Intermediate Similarity	0.7922	NPC163719
Intermediate Similarity	0.7922	NPC476974
Intermediate Similarity	0.7922	NPC472569

Drug Structure

NPD7239 OpenBabel08211711362D 41 45 0 0 1 0 0 0 0 0999 V2000 2.5206 2.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0309 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 4.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 5.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8344 3.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6976 4.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2522 3.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 -1.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4018 2.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -0.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 1.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 1.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0895 5.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6462 1.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3601 5.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 3.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 1.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1029 2.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 0.4915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7008 0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7013 1.9646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8499 0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 1.4737 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1719 3.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 1.9649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8507 0.4911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6152 7.3081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9843 3.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7013 2.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 0.1869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2388 3.3699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 -0.4906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4115 8.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5483 7.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 2.1066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8858 6.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 3.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0538 -1.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 28 1 0 0 0 0 3 5 1 0 0 0 0 3 17 2 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 18 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 27 1 0 0 0 0 12 29 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 23 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 24 1 0 0 0 0 16 38 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 31 2 0 0 0 0 21 8 1 1 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 28 1 6 0 0 0 23 25 1 0 0 0 0 23 32 1 6 0 0 0 24 33 2 0 0 0 0 25 27 1 6 0 0 0 26 34 2 0 0 0 0 26 38 1 0 0 0 0 27 1 1 6 0 0 0 28 29 1 1 0 0 0 29 24 1 6 0 0 0 29 35 1 0 0 0 0 30 36 2 0 0 0 0 30 37 2 0 0 0 0 30 39 1 0 0 0 0 32 40 1 0 0 0 0 35 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009617
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	539.22
ALogP	-0.4911
MLogP	3.55
XLogP	3.377
HDA	6
HBD	2
Rotatable Bonds	12
TPSA	155.95
RO5 Violation	0