NPASS drugs

Drug Information

Drug ID:	NPD6997
Drug Name:	Naltalimide
Molecular Formula:	C28H28N2O5
Canonical SMILES:	Oc1ccc2c3c1OC1[C@@]43CCN(C(C2)[C@]4(O)CC[C@H]1N1C(=O)c2c(C1=O)cccc2)CC1CC1
Standard InCHI:	InChI=1S/C28H28N2O5/c31-20-8-7-16-13-21-28(34)10-9-19(30-25(32)17-3-1-2-4-18(17)26(30)33)24-27(28,22(16)23(20)35-24)11-12-29(21)14-15-5-6-15/h1-4,7-8,15,19,21,24,31,34H,5-6,9-14H2/t19-,21?,24?,27+,28-/m1/s1
Standard InCHIKey:	DHAITNWJDOSRBU-RCSSWNHXSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6997

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	311
0.1-0.2	1307
0.2-0.3	3044
0.3-0.4	8286
0.4-0.5	4782
0.5-0.6	7660
0.6-0.7	5113
0.7-0.8	383
0.8-0.85	4
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	0.8204	NPC64576
Intermediate Similarity	0.8204	NPC201055
Intermediate Similarity	0.8204	NPC151470
Intermediate Similarity	0.8204	NPC254045
Intermediate Similarity	0.7972	NPC82056
Intermediate Similarity	0.7923	NPC66909
Intermediate Similarity	0.791	NPC305847
Intermediate Similarity	0.788	NPC38964
Intermediate Similarity	0.7871	NPC302449
Intermediate Similarity	0.7799	NPC293624
Intermediate Similarity	0.7757	NPC11708
Intermediate Similarity	0.7736	NPC243483
Intermediate Similarity	0.7736	NPC97086
Intermediate Similarity	0.7729	NPC196231
Intermediate Similarity	0.771	NPC476500
Intermediate Similarity	0.7685	NPC220961
Intermediate Similarity	0.7653	NPC67346
Intermediate Similarity	0.7653	NPC232533
Intermediate Similarity	0.7633	NPC237579
Intermediate Similarity	0.7608	NPC94499
Intermediate Similarity	0.7588	NPC124657
Intermediate Similarity	0.7577	NPC315914
Intermediate Similarity	0.7573	NPC156576
Intermediate Similarity	0.757	NPC43069
Intermediate Similarity	0.757	NPC140577
Intermediate Similarity	0.7559	NPC475654
Intermediate Similarity	0.755	NPC12053
Intermediate Similarity	0.755	NPC81218
Intermediate Similarity	0.755	NPC145832
Intermediate Similarity	0.755	NPC474931
Intermediate Similarity	0.755	NPC158376
Intermediate Similarity	0.755	NPC306555
Intermediate Similarity	0.755	NPC117188
Intermediate Similarity	0.755	NPC205421
Intermediate Similarity	0.7547	NPC70290
Intermediate Similarity	0.7547	NPC124302
Intermediate Similarity	0.7547	NPC215098
Intermediate Similarity	0.7547	NPC46744
Intermediate Similarity	0.7547	NPC14622
Intermediate Similarity	0.7547	NPC73020
Intermediate Similarity	0.7536	NPC214629
Intermediate Similarity	0.7524	NPC478093
Intermediate Similarity	0.7524	NPC116284
Intermediate Similarity	0.7524	NPC248642
Intermediate Similarity	0.7512	NPC267414
Intermediate Similarity	0.7512	NPC99179
Intermediate Similarity	0.7512	NPC82763
Intermediate Similarity	0.75	NPC162694
Intermediate Similarity	0.75	NPC24228
Intermediate Similarity	0.7488	NPC478091
Intermediate Similarity	0.7488	NPC202771
Intermediate Similarity	0.7488	NPC473589
Intermediate Similarity	0.7488	NPC119818
Intermediate Similarity	0.7488	NPC286135
Intermediate Similarity	0.7488	NPC478092
Intermediate Similarity	0.7488	NPC2173
Intermediate Similarity	0.7488	NPC30182
Intermediate Similarity	0.7488	NPC328700
Intermediate Similarity	0.7477	NPC72788
Intermediate Similarity	0.7477	NPC226652
Intermediate Similarity	0.7477	NPC314100
Intermediate Similarity	0.7477	NPC120671
Intermediate Similarity	0.7476	NPC115906
Intermediate Similarity	0.7465	NPC126211
Intermediate Similarity	0.7463	NPC114364
Intermediate Similarity	0.7463	NPC320223
Intermediate Similarity	0.745	NPC253043
Intermediate Similarity	0.745	NPC212794
Intermediate Similarity	0.745	NPC196447
Intermediate Similarity	0.745	NPC96603
Intermediate Similarity	0.745	NPC306843
Intermediate Similarity	0.745	NPC477563
Intermediate Similarity	0.745	NPC13504
Intermediate Similarity	0.745	NPC136508
Intermediate Similarity	0.745	NPC78222
Intermediate Similarity	0.7447	NPC477395
Intermediate Similarity	0.7438	NPC239775
Intermediate Similarity	0.7427	NPC32154
Intermediate Similarity	0.7427	NPC126284
Intermediate Similarity	0.7427	NPC99723
Intermediate Similarity	0.7416	NPC214116
Intermediate Similarity	0.7414	NPC160113
Intermediate Similarity	0.7414	NPC476220
Intermediate Similarity	0.7407	NPC244191
Intermediate Similarity	0.74	NPC1229
Intermediate Similarity	0.74	NPC324144
Intermediate Similarity	0.7391	NPC298339
Intermediate Similarity	0.7391	NPC286119
Intermediate Similarity	0.7389	NPC168753
Intermediate Similarity	0.7389	NPC118274
Intermediate Similarity	0.7383	NPC83019
Intermediate Similarity	0.7381	NPC208890
Intermediate Similarity	0.7381	NPC22115
Intermediate Similarity	0.7381	NPC275680
Intermediate Similarity	0.7379	NPC148693
Intermediate Similarity	0.7379	NPC294790
Intermediate Similarity	0.7379	NPC15919
Intermediate Similarity	0.7379	NPC118633
Intermediate Similarity	0.7371	NPC174783
Intermediate Similarity	0.7371	NPC33256
Intermediate Similarity	0.7371	NPC316292
Intermediate Similarity	0.7366	NPC329969
Intermediate Similarity	0.7366	NPC128560
Intermediate Similarity	0.7366	NPC229166
Intermediate Similarity	0.7366	NPC199465
Intermediate Similarity	0.7364	NPC476496
Intermediate Similarity	0.7364	NPC46990
Intermediate Similarity	0.7362	NPC476258
Intermediate Similarity	0.7362	NPC304837
Intermediate Similarity	0.7356	NPC7715
Intermediate Similarity	0.7356	NPC222661
Intermediate Similarity	0.7356	NPC15414
Intermediate Similarity	0.7356	NPC290005
Intermediate Similarity	0.7356	NPC185639
Intermediate Similarity	0.7356	NPC251735
Intermediate Similarity	0.7356	NPC258657
Intermediate Similarity	0.7356	NPC239824
Intermediate Similarity	0.7356	NPC290582
Intermediate Similarity	0.7356	NPC328155
Intermediate Similarity	0.7356	NPC8836
Intermediate Similarity	0.7356	NPC229373
Intermediate Similarity	0.7356	NPC181796
Intermediate Similarity	0.7356	NPC311973
Intermediate Similarity	0.7356	NPC42663
Intermediate Similarity	0.7356	NPC30779
Intermediate Similarity	0.7356	NPC279228
Intermediate Similarity	0.7356	NPC49075
Intermediate Similarity	0.7356	NPC223690
Intermediate Similarity	0.7356	NPC271013
Intermediate Similarity	0.7356	NPC217748
Intermediate Similarity	0.7356	NPC90998
Intermediate Similarity	0.7356	NPC182052
Intermediate Similarity	0.7356	NPC285931
Intermediate Similarity	0.7356	NPC104196
Intermediate Similarity	0.7356	NPC54654
Intermediate Similarity	0.7352	NPC157958
Intermediate Similarity	0.7346	NPC206900
Intermediate Similarity	0.7336	NPC204580
Intermediate Similarity	0.7333	NPC212237
Intermediate Similarity	0.7333	NPC116465
Intermediate Similarity	0.7333	NPC230098
Intermediate Similarity	0.733	NPC241704
Intermediate Similarity	0.7321	NPC254441
Intermediate Similarity	0.7321	NPC167116
Intermediate Similarity	0.7321	NPC274716
Intermediate Similarity	0.7318	NPC100573
Intermediate Similarity	0.7318	NPC207873
Intermediate Similarity	0.7317	NPC192135
Intermediate Similarity	0.7317	NPC477020
Intermediate Similarity	0.7317	NPC66341
Intermediate Similarity	0.7311	NPC226708
Intermediate Similarity	0.7308	NPC154922
Intermediate Similarity	0.7306	NPC475768
Intermediate Similarity	0.7306	NPC80472
Intermediate Similarity	0.73	NPC166014
Intermediate Similarity	0.73	NPC27410
Intermediate Similarity	0.7291	NPC210140
Intermediate Similarity	0.7291	NPC150879
Intermediate Similarity	0.7286	NPC95426
Intermediate Similarity	0.7286	NPC16357
Intermediate Similarity	0.7286	NPC302245
Intermediate Similarity	0.7286	NPC9867
Intermediate Similarity	0.7281	NPC311781
Intermediate Similarity	0.7277	NPC24260
Intermediate Similarity	0.7273	NPC326895
Intermediate Similarity	0.7269	NPC10653
Intermediate Similarity	0.7269	NPC318525
Intermediate Similarity	0.726	NPC474745
Intermediate Similarity	0.726	NPC474507
Intermediate Similarity	0.7257	NPC316368
Intermediate Similarity	0.7257	NPC284236
Intermediate Similarity	0.7256	NPC279665
Intermediate Similarity	0.7255	NPC83198
Intermediate Similarity	0.7255	NPC204908
Intermediate Similarity	0.7251	NPC139783
Intermediate Similarity	0.7251	NPC65312
Intermediate Similarity	0.7246	NPC222524
Intermediate Similarity	0.724	NPC106840
Intermediate Similarity	0.724	NPC94687
Intermediate Similarity	0.724	NPC476495
Intermediate Similarity	0.7238	NPC135772
Intermediate Similarity	0.7238	NPC474746
Intermediate Similarity	0.7238	NPC475981
Intermediate Similarity	0.7236	NPC180756
Intermediate Similarity	0.7236	NPC323443
Intermediate Similarity	0.7233	NPC152680
Intermediate Similarity	0.7233	NPC232386
Intermediate Similarity	0.7233	NPC190783
Intermediate Similarity	0.723	NPC473716
Intermediate Similarity	0.723	NPC475754
Intermediate Similarity	0.723	NPC475597
Intermediate Similarity	0.7229	NPC470480
Intermediate Similarity	0.7229	NPC471513
Intermediate Similarity	0.7227	NPC113455
Intermediate Similarity	0.722	NPC26240
Intermediate Similarity	0.722	NPC69712
Intermediate Similarity	0.722	NPC311991
Intermediate Similarity	0.722	NPC477562
Intermediate Similarity	0.722	NPC474475
Intermediate Similarity	0.7217	NPC141440

Drug Structure

NPD6997 OpenBabel08211711352D 37 44 0 0 1 0 0 0 0 0999 V2000 -5.1549 1.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0606 2.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4503 0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2616 2.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 1.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 -3.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 -0.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 -1.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6514 1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5571 1.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 0.8731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5123 -2.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 -0.4366 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7561 -1.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8550 0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 2.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 -0.4366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5123 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2685 1.3097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2684 -3.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6765 -0.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 2.8638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 0.4366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2462 -0.8732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4372 -3.9123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 1.2847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 16 22 2 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 9 1 6 0 0 0 19 24 1 0 0 0 0 19 30 1 0 0 0 0 20 23 2 0 0 0 0 20 31 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 35 1 0 0 0 0 24 27 1 0 0 0 0 24 35 1 0 0 0 0 25 30 1 0 0 0 0 25 32 2 0 0 0 0 26 30 1 0 0 0 0 26 33 2 0 0 0 0 27 28 1 1 0 0 0 28 34 1 6 0 0 0 31 36 1 0 0 0 0 34 37 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	472.20
ALogP	-2.1118
MLogP	3.77
XLogP	2.951
HDA	5
HBD	2
Rotatable Bonds	5
TPSA	90.31
RO5 Violation	0