NPASS drugs

Drug Information

Drug ID:	NPD7299
Drug Name:
Molecular Formula:	C29H40N2O9
Canonical SMILES:	CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(C2=O)NC(=O)C(=CC=C[C@H]([C@@H](C(=C[C@@H]([C@H]1O)C)C)OC(=N)O)OC)C
Standard InCHI:	InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/t15-,17+,22-,23+,24-,26-/m1/s1
Standard InCHIKey:	QTQAWLPCGQOSGP-KKSFQZLFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7299

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	73
0.1-0.2	412
0.2-0.3	1573
0.3-0.4	10910
0.4-0.5	13830
0.5-0.6	3936
0.6-0.7	145
0.7-0.8	1
0.8-0.85	6
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	0.887	NPC27413
High Similarity	0.887	NPC59751
High Similarity	0.887	NPC271621
High Similarity	0.8609	NPC5485
Intermediate Similarity	0.8462	NPC7905
Intermediate Similarity	0.8462	NPC315652
Intermediate Similarity	0.8333	NPC473808
Intermediate Similarity	0.8264	NPC315915
Intermediate Similarity	0.808	NPC473249
Intermediate Similarity	0.8017	NPC296361
Intermediate Similarity	0.7787	NPC316325
Remote Similarity	0.6949	NPC472162
Remote Similarity	0.6911	NPC251330
Remote Similarity	0.6829	NPC472615
Remote Similarity	0.6829	NPC154601
Remote Similarity	0.6829	NPC271269
Remote Similarity	0.68	NPC133729
Remote Similarity	0.6748	NPC472616
Remote Similarity	0.672	NPC474099
Remote Similarity	0.6696	NPC116231
Remote Similarity	0.6667	NPC472166
Remote Similarity	0.6667	NPC474827
Remote Similarity	0.6667	NPC199831
Remote Similarity	0.6667	NPC474828
Remote Similarity	0.6667	NPC68001
Remote Similarity	0.6667	NPC133625
Remote Similarity	0.6667	NPC472167
Remote Similarity	0.6614	NPC469603
Remote Similarity	0.6529	NPC265662
Remote Similarity	0.6522	NPC472161
Remote Similarity	0.65	NPC314361
Remote Similarity	0.6475	NPC161855
Remote Similarity	0.6446	NPC173329
Remote Similarity	0.6446	NPC288350
Remote Similarity	0.6439	NPC475642
Remote Similarity	0.6434	NPC170375
Remote Similarity	0.6429	NPC469852
Remote Similarity	0.6419	NPC316249
Remote Similarity	0.6408	NPC99864
Remote Similarity	0.6403	NPC110294
Remote Similarity	0.6378	NPC469853
Remote Similarity	0.6349	NPC472748
Remote Similarity	0.6338	NPC120420
Remote Similarity	0.6333	NPC475098
Remote Similarity	0.6333	NPC189651
Remote Similarity	0.632	NPC473596
Remote Similarity	0.632	NPC474244
Remote Similarity	0.6311	NPC473291
Remote Similarity	0.6308	NPC21713
Remote Similarity	0.6308	NPC475608
Remote Similarity	0.6303	NPC236322
Remote Similarity	0.6301	NPC315848
Remote Similarity	0.6301	NPC315210
Remote Similarity	0.6299	NPC472749
Remote Similarity	0.6299	NPC472751
Remote Similarity	0.6296	NPC477143
Remote Similarity	0.6296	NPC477140
Remote Similarity	0.6291	NPC80738
Remote Similarity	0.6288	NPC103391
Remote Similarity	0.6288	NPC472536
Remote Similarity	0.627	NPC472750
Remote Similarity	0.627	NPC472747
Remote Similarity	0.626	NPC52820
Remote Similarity	0.625	NPC156379
Remote Similarity	0.625	NPC475383
Remote Similarity	0.624	NPC34193
Remote Similarity	0.624	NPC77703
Remote Similarity	0.6239	NPC472136
Remote Similarity	0.6232	NPC469494
Remote Similarity	0.623	NPC189764
Remote Similarity	0.623	NPC50902
Remote Similarity	0.623	NPC205546
Remote Similarity	0.623	NPC233273
Remote Similarity	0.6222	NPC241050
Remote Similarity	0.622	NPC469604
Remote Similarity	0.6212	NPC469597
Remote Similarity	0.6207	NPC161670
Remote Similarity	0.6202	NPC24596
Remote Similarity	0.6197	NPC120335
Remote Similarity	0.6194	NPC476190
Remote Similarity	0.6186	NPC472614
Remote Similarity	0.6186	NPC45409
Remote Similarity	0.6186	NPC300779
Remote Similarity	0.6183	NPC474431
Remote Similarity	0.6183	NPC474411
Remote Similarity	0.6179	NPC255410
Remote Similarity	0.6179	NPC175614
Remote Similarity	0.6179	NPC165332
Remote Similarity	0.6179	NPC180722
Remote Similarity	0.6179	NPC195645
Remote Similarity	0.6172	NPC185929
Remote Similarity	0.6167	NPC471399
Remote Similarity	0.6167	NPC475879
Remote Similarity	0.6167	NPC475995
Remote Similarity	0.6167	NPC474098
Remote Similarity	0.6165	NPC471645
Remote Similarity	0.616	NPC316730
Remote Similarity	0.6159	NPC315783
Remote Similarity	0.6159	NPC201899
Remote Similarity	0.6159	NPC471674
Remote Similarity	0.6154	NPC24389
Remote Similarity	0.6148	NPC5418
Remote Similarity	0.6148	NPC121825
Remote Similarity	0.6148	NPC477241
Remote Similarity	0.6136	NPC66108
Remote Similarity	0.6129	NPC120299
Remote Similarity	0.6129	NPC239895
Remote Similarity	0.6122	NPC471672
Remote Similarity	0.6121	NPC477786
Remote Similarity	0.6121	NPC477784
Remote Similarity	0.6121	NPC477785
Remote Similarity	0.6121	NPC16488
Remote Similarity	0.6118	NPC130714
Remote Similarity	0.6116	NPC472010
Remote Similarity	0.6111	NPC469851
Remote Similarity	0.6111	NPC316250
Remote Similarity	0.6107	NPC477997
Remote Similarity	0.6102	NPC316426
Remote Similarity	0.6102	NPC315395
Remote Similarity	0.6102	NPC472009
Remote Similarity	0.6102	NPC164393
Remote Similarity	0.6099	NPC472165
Remote Similarity	0.6098	NPC300710
Remote Similarity	0.6083	NPC295448
Remote Similarity	0.608	NPC475653
Remote Similarity	0.608	NPC166770
Remote Similarity	0.6077	NPC307903
Remote Similarity	0.6077	NPC473807
Remote Similarity	0.6077	NPC140251
Remote Similarity	0.6066	NPC469692
Remote Similarity	0.6066	NPC469645
Remote Similarity	0.6063	NPC472754
Remote Similarity	0.605	NPC472007
Remote Similarity	0.6042	NPC133089
Remote Similarity	0.6033	NPC265856
Remote Similarity	0.6033	NPC166554
Remote Similarity	0.6032	NPC215253
Remote Similarity	0.6032	NPC26597
Remote Similarity	0.6032	NPC185253
Remote Similarity	0.6031	NPC38154
Remote Similarity	0.6029	NPC156336
Remote Similarity	0.6029	NPC200412
Remote Similarity	0.6029	NPC120599
Remote Similarity	0.6028	NPC262845
Remote Similarity	0.6028	NPC68293
Remote Similarity	0.6016	NPC65829
Remote Similarity	0.6016	NPC472755
Remote Similarity	0.6015	NPC469865
Remote Similarity	0.6014	NPC469515
Remote Similarity	0.6013	NPC135121
Remote Similarity	0.6	NPC208094
Remote Similarity	0.6	NPC475739
Remote Similarity	0.6	NPC20066
Remote Similarity	0.6	NPC472008
Remote Similarity	0.6	NPC60765
Remote Similarity	0.6	NPC266842
Remote Similarity	0.5986	NPC230889
Remote Similarity	0.5986	NPC477793
Remote Similarity	0.5986	NPC329919
Remote Similarity	0.5985	NPC67917
Remote Similarity	0.5985	NPC314268
Remote Similarity	0.5985	NPC477515
Remote Similarity	0.5985	NPC313802
Remote Similarity	0.5984	NPC472753
Remote Similarity	0.5984	NPC32552
Remote Similarity	0.5971	NPC290261
Remote Similarity	0.5969	NPC472756
Remote Similarity	0.5968	NPC272050
Remote Similarity	0.5968	NPC295347
Remote Similarity	0.5966	NPC261721
Remote Similarity	0.5965	NPC231739
Remote Similarity	0.5957	NPC313173
Remote Similarity	0.5956	NPC6531
Remote Similarity	0.5954	NPC193765
Remote Similarity	0.5954	NPC470072
Remote Similarity	0.5952	NPC203627
Remote Similarity	0.5952	NPC300584
Remote Similarity	0.595	NPC51358
Remote Similarity	0.595	NPC307092
Remote Similarity	0.595	NPC212598
Remote Similarity	0.5938	NPC189609
Remote Similarity	0.5938	NPC291500
Remote Similarity	0.5938	NPC128501
Remote Similarity	0.5938	NPC140591
Remote Similarity	0.5938	NPC303653
Remote Similarity	0.5938	NPC197835
Remote Similarity	0.5935	NPC478036
Remote Similarity	0.5935	NPC478037
Remote Similarity	0.5935	NPC472613
Remote Similarity	0.5935	NPC320552
Remote Similarity	0.5935	NPC248193
Remote Similarity	0.5932	NPC70424
Remote Similarity	0.5932	NPC243618
Remote Similarity	0.5932	NPC9868
Remote Similarity	0.5929	NPC318445
Remote Similarity	0.5929	NPC316133
Remote Similarity	0.5929	NPC314629
Remote Similarity	0.5929	NPC66855
Remote Similarity	0.5923	NPC477125
Remote Similarity	0.5912	NPC315974

Drug Structure

NPD7299 OpenBabel08211711362D 44 45 0 0 1 0 0 0 0 0999 V2000 1.9448 3.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5357 -0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2463 4.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7533 3.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8513 2.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 4.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0936 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 1.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3489 2.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7068 3.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5327 3.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 -0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1061 2.8815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1773 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 3.6852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9762 3.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 1.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3987 1.9424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1899 3.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3939 3.7476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5452 1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 2.5262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2773 1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 -0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3646 3.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 4.2306 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 3.1433 -0.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 4.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 1.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6459 -1.0610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 4.5016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3973 1.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 4.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1433 1.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 2.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4546 5.2183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 -0.9659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5495 5.2002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 5.4893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 16 1 0 0 0 0 4 18 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 3 0 0 0 9 16 2 3 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 3 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 1 1 6 0 0 0 16 28 1 0 0 0 0 17 3 1 6 0 0 0 17 24 1 0 0 0 0 18 26 1 0 0 0 0 19 25 1 0 0 0 0 19 27 2 0 0 0 0 20 25 1 0 0 0 0 20 31 1 0 0 0 0 21 27 1 0 0 0 0 21 32 2 0 0 0 0 22 26 1 0 0 0 0 22 37 1 1 0 0 0 23 24 1 0 0 0 0 23 38 1 1 0 0 0 24 33 1 1 0 0 0 25 34 2 0 0 0 0 26 40 1 6 0 0 0 27 39 1 0 0 0 0 28 31 1 0 0 0 0 28 35 2 0 0 0 0 29 30 2 0 0 0 0 29 36 1 0 0 0 0 29 40 1 0 0 0 0 30 41 1 0 0 0 0 31 42 1 0 0 0 0 33 43 1 0 0 0 0 36 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000325
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6708467
ChEBI
CAS Number

Drug Properties

Molecular Weight	560.27
ALogP	1.369
MLogP	3.44
XLogP	2.155
HDA	11
HBD	4
Rotatable Bonds	14
TPSA	164.47
RO5 Violation	1