NPASS drugs

Drug Information

Drug ID:	NPD7497
Drug Name:	TJN-505
Molecular Formula:	C30H41NO7
Canonical SMILES:	CO[C@H]1C[C@@]2(O)C3[C@H]([C@]1(O)CC3[C@@]13C4[C@H]2C[C@@H]1[C@H](CN4CC)CC[C@H]3OC)OC(=O)c1ccc(cc1)OC
Standard InCHI:	InChI=1S/C30H41NO7/c1-5-31-15-17-8-11-22(36-3)30-19(17)12-20(25(30)31)28(33)14-23(37-4)29(34)13-21(30)24(28)26(29)38-27(32)16-6-9-18(35-2)10-7-16/h6-7,9-10,17,19-26,33-34H,5,8,11-15H2,1-4H3/t17-,19+,20+,21?,22+,23-,24?,25?,26+,28-,29-,30-/m0/s1
Standard InCHIKey:	IRKIPQJILMFVEY-LESLMYDKSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7497

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	229
0.1-0.2	985
0.2-0.3	2127
0.3-0.4	4954
0.4-0.5	7897
0.5-0.6	6757
0.6-0.7	7579
0.7-0.8	346
0.8-0.85	1
0.85-0.9	10
0.9-0.95	0
0.95-1	5

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	0.973	NPC476496
High Similarity	0.9622	NPC326895
High Similarity	0.957	NPC476495
High Similarity	0.957	NPC106840
High Similarity	0.957	NPC94687
High Similarity	0.8973	NPC166521
High Similarity	0.8973	NPC205
High Similarity	0.8973	NPC172769
High Similarity	0.8973	NPC124690
High Similarity	0.8973	NPC281470
High Similarity	0.8973	NPC184195
High Similarity	0.8865	NPC40539
High Similarity	0.8854	NPC476500
High Similarity	0.8817	NPC163578
High Similarity	0.8817	NPC108276
Intermediate Similarity	0.8058	NPC473837
Intermediate Similarity	0.7943	NPC140311
Intermediate Similarity	0.7895	NPC223590
Intermediate Similarity	0.7783	NPC106593
Intermediate Similarity	0.7746	NPC473667
Intermediate Similarity	0.7704	NPC162694
Intermediate Similarity	0.7617	NPC35680
Intermediate Similarity	0.7612	NPC66909
Intermediate Similarity	0.7592	NPC200726
Intermediate Similarity	0.7579	NPC161151
Intermediate Similarity	0.7577	NPC195972
Intermediate Similarity	0.7562	NPC33256
Intermediate Similarity	0.7554	NPC119252
Intermediate Similarity	0.7552	NPC177362
Intermediate Similarity	0.755	NPC94499
Intermediate Similarity	0.7534	NPC473781
Intermediate Similarity	0.7534	NPC35390
Intermediate Similarity	0.7534	NPC470631
Intermediate Similarity	0.7526	NPC148185
Intermediate Similarity	0.7525	NPC473205
Intermediate Similarity	0.7525	NPC473776
Intermediate Similarity	0.7514	NPC48671
Intermediate Similarity	0.7513	NPC202428
Intermediate Similarity	0.7513	NPC266545
Intermediate Similarity	0.75	NPC473486
Intermediate Similarity	0.75	NPC475316
Intermediate Similarity	0.75	NPC473562
Intermediate Similarity	0.7488	NPC315253
Intermediate Similarity	0.7475	NPC214629
Intermediate Similarity	0.7474	NPC35345
Intermediate Similarity	0.7463	NPC64576
Intermediate Similarity	0.7463	NPC254045
Intermediate Similarity	0.7463	NPC151470
Intermediate Similarity	0.7463	NPC201055
Intermediate Similarity	0.7462	NPC229234
Intermediate Similarity	0.746	NPC8389
Intermediate Similarity	0.745	NPC299855
Intermediate Similarity	0.745	NPC96194
Intermediate Similarity	0.7427	NPC67346
Intermediate Similarity	0.7421	NPC79571
Intermediate Similarity	0.7413	NPC189704
Intermediate Similarity	0.7411	NPC115906
Intermediate Similarity	0.7411	NPC298339
Intermediate Similarity	0.7404	NPC80472
Intermediate Similarity	0.74	NPC141440
Intermediate Similarity	0.7398	NPC329816
Intermediate Similarity	0.7396	NPC277618
Intermediate Similarity	0.7396	NPC120012
Intermediate Similarity	0.7389	NPC308709
Intermediate Similarity	0.7379	NPC311781
Intermediate Similarity	0.7376	NPC475121
Intermediate Similarity	0.7376	NPC476067
Intermediate Similarity	0.7366	NPC42286
Intermediate Similarity	0.7358	NPC310572
Intermediate Similarity	0.7354	NPC88007
Intermediate Similarity	0.7354	NPC194499
Intermediate Similarity	0.7354	NPC7059
Intermediate Similarity	0.7354	NPC195954
Intermediate Similarity	0.7351	NPC279442
Intermediate Similarity	0.7343	NPC43069
Intermediate Similarity	0.7343	NPC244191
Intermediate Similarity	0.7343	NPC286135
Intermediate Similarity	0.7343	NPC140577
Intermediate Similarity	0.7343	NPC97086
Intermediate Similarity	0.734	NPC71385
Intermediate Similarity	0.734	NPC230670
Intermediate Similarity	0.7333	NPC329992
Intermediate Similarity	0.7323	NPC305847
Intermediate Similarity	0.7322	NPC478263
Intermediate Similarity	0.7321	NPC314946
Intermediate Similarity	0.732	NPC88176
Intermediate Similarity	0.732	NPC296558
Intermediate Similarity	0.732	NPC469396
Intermediate Similarity	0.732	NPC469458
Intermediate Similarity	0.732	NPC149002
Intermediate Similarity	0.7317	NPC83019
Intermediate Similarity	0.7316	NPC26353
Intermediate Similarity	0.7313	NPC469437
Intermediate Similarity	0.7304	NPC112708
Intermediate Similarity	0.7296	NPC472803
Intermediate Similarity	0.7286	NPC11708
Intermediate Similarity	0.7286	NPC302449
Intermediate Similarity	0.7286	NPC206061
Intermediate Similarity	0.7273	NPC231668
Intermediate Similarity	0.7273	NPC476436
Intermediate Similarity	0.7268	NPC478264
Intermediate Similarity	0.7268	NPC204580
Intermediate Similarity	0.7268	NPC473711
Intermediate Similarity	0.7268	NPC475299
Intermediate Similarity	0.7264	NPC186746
Intermediate Similarity	0.726	NPC232533
Intermediate Similarity	0.7259	NPC477617
Intermediate Similarity	0.7254	NPC30171
Intermediate Similarity	0.7254	NPC474858
Intermediate Similarity	0.7254	NPC477491
Intermediate Similarity	0.724	NPC68848
Intermediate Similarity	0.7231	NPC469459
Intermediate Similarity	0.7225	NPC475780
Intermediate Similarity	0.7222	NPC309692
Intermediate Similarity	0.722	NPC174783
Intermediate Similarity	0.7219	NPC327962
Intermediate Similarity	0.7217	NPC293347
Intermediate Similarity	0.7217	NPC46990
Intermediate Similarity	0.7214	NPC188217
Intermediate Similarity	0.7212	NPC316164
Intermediate Similarity	0.7211	NPC159692
Intermediate Similarity	0.7211	NPC472807
Intermediate Similarity	0.7208	NPC329969
Intermediate Similarity	0.7204	NPC258128
Intermediate Similarity	0.7204	NPC477483
Intermediate Similarity	0.7204	NPC325032
Intermediate Similarity	0.7202	NPC283209
Intermediate Similarity	0.7202	NPC285567
Intermediate Similarity	0.7198	NPC51181
Intermediate Similarity	0.7196	NPC70344
Intermediate Similarity	0.7196	NPC326235
Intermediate Similarity	0.7196	NPC105942
Intermediate Similarity	0.7196	NPC205392
Intermediate Similarity	0.7196	NPC323001
Intermediate Similarity	0.7194	NPC227683
Intermediate Similarity	0.7194	NPC118086
Intermediate Similarity	0.7194	NPC286809
Intermediate Similarity	0.719	NPC169605
Intermediate Similarity	0.7188	NPC476429
Intermediate Similarity	0.7188	NPC253738
Intermediate Similarity	0.7186	NPC469438
Intermediate Similarity	0.7184	NPC279665
Intermediate Similarity	0.7181	NPC261659
Intermediate Similarity	0.7178	NPC230098
Intermediate Similarity	0.7177	NPC243483
Intermediate Similarity	0.7173	NPC476750
Intermediate Similarity	0.7165	NPC476749
Intermediate Similarity	0.7164	NPC475566
Intermediate Similarity	0.7164	NPC108191
Intermediate Similarity	0.7164	NPC93685
Intermediate Similarity	0.7163	NPC313274
Intermediate Similarity	0.7158	NPC322048
Intermediate Similarity	0.7158	NPC318447
Intermediate Similarity	0.7157	NPC21956
Intermediate Similarity	0.7157	NPC475641
Intermediate Similarity	0.7157	NPC475237
Intermediate Similarity	0.7151	NPC286038
Intermediate Similarity	0.715	NPC188649
Intermediate Similarity	0.715	NPC469397
Intermediate Similarity	0.715	NPC475613
Intermediate Similarity	0.7143	NPC291742
Intermediate Similarity	0.7143	NPC469730
Intermediate Similarity	0.7143	NPC477488
Intermediate Similarity	0.7143	NPC132599
Intermediate Similarity	0.7143	NPC121615
Intermediate Similarity	0.7143	NPC473611
Intermediate Similarity	0.7143	NPC472621
Intermediate Similarity	0.7143	NPC294511
Intermediate Similarity	0.7143	NPC473632
Intermediate Similarity	0.7136	NPC473467
Intermediate Similarity	0.7136	NPC56953
Intermediate Similarity	0.7136	NPC176413
Intermediate Similarity	0.7136	NPC475197
Intermediate Similarity	0.7135	NPC169942
Intermediate Similarity	0.7135	NPC268602
Intermediate Similarity	0.7135	NPC476077
Intermediate Similarity	0.7128	NPC477905
Intermediate Similarity	0.7128	NPC212257
Intermediate Similarity	0.7128	NPC308156
Intermediate Similarity	0.7128	NPC228842
Intermediate Similarity	0.7123	NPC314596
Intermediate Similarity	0.7123	NPC157958
Intermediate Similarity	0.712	NPC11685
Intermediate Similarity	0.712	NPC95265
Intermediate Similarity	0.712	NPC95810
Intermediate Similarity	0.712	NPC472573
Intermediate Similarity	0.712	NPC163719
Intermediate Similarity	0.712	NPC188865
Intermediate Similarity	0.712	NPC57628
Intermediate Similarity	0.712	NPC470152
Intermediate Similarity	0.712	NPC25768
Intermediate Similarity	0.712	NPC475759
Intermediate Similarity	0.712	NPC472569
Intermediate Similarity	0.712	NPC472570
Intermediate Similarity	0.712	NPC125106
Intermediate Similarity	0.712	NPC241951
Intermediate Similarity	0.712	NPC70716
Intermediate Similarity	0.712	NPC475122
Intermediate Similarity	0.712	NPC476974
Intermediate Similarity	0.7113	NPC288602

Drug Structure

NPD7497 OpenBabel08211712022D 40 46 0 0 1 0 0 0 0 0999 V2000 -2.6617 -1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 -1.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4098 1.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 -1.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 -0.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6856 -1.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4418 -1.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 -0.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5184 -2.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4303 -0.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 -2.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8098 0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -1.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8099 -2.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5706 -0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7993 -2.0992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2363 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6880 -1.6951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9754 -2.6393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1231 -0.6833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5572 -0.3181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8276 -0.4063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5069 -1.2130 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9508 -2.1101 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1872 -0.7906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7378 -0.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -2.0231 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 -1.9333 -0.7445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6213 -2.3598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 0.3038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 -2.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 0.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0691 -1.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 0.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5376 0.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 -1.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 -2.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5872 1.4489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 16 2 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 29 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 31 1 0 0 0 0 16 27 1 0 0 0 0 17 8 1 6 0 0 0 17 19 1 0 0 0 0 18 35 1 0 0 0 0 19 30 1 6 0 0 0 20 25 1 0 0 0 0 20 28 1 1 0 0 0 21 24 1 0 0 0 0 21 30 1 0 0 0 0 22 30 1 1 0 0 0 22 36 1 0 0 0 0 23 29 1 6 0 0 0 23 37 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 29 1 6 0 0 0 26 38 1 0 0 0 0 27 32 2 0 0 0 0 27 38 1 0 0 0 0 28 33 1 6 0 0 0 29 34 1 6 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012935
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	527.29
ALogP	-2.5697
MLogP	3.88
XLogP	2.492
HDA	7
HBD	2
Rotatable Bonds	13
TPSA	97.69
RO5 Violation	0