NPASS drugs

Drug Information

Drug ID:	NPD6496
Drug Name:
Molecular Formula:	C26H25NO6
Canonical SMILES:	OC(=O)COc1cccc2c1CC[C@](C2)(O)COC(=O)N(c1ccccc1)c1ccccc1
Standard InCHI:	InChI=1S/C26H25NO6/c28-24(29)17-32-23-13-7-8-19-16-26(31,15-14-22(19)23)18-33-25(30)27(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-13,31H,14-18H2,(H,28,29)/t26-/m1/s1
Standard InCHIKey:	UZJAIYJXBYWENR-AREMUKBSSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6496

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	231
0.1-0.2	1167
0.2-0.3	2884
0.3-0.4	8060
0.4-0.5	4480
0.5-0.6	10386
0.6-0.7	3657
0.7-0.8	25
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	0.7487	NPC320088
Intermediate Similarity	0.7446	NPC190461
Intermediate Similarity	0.738	NPC276674
Intermediate Similarity	0.738	NPC33902
Intermediate Similarity	0.7283	NPC285941
Intermediate Similarity	0.7263	NPC312531
Intermediate Similarity	0.715	NPC78284
Intermediate Similarity	0.7128	NPC220961
Intermediate Similarity	0.7128	NPC32154
Intermediate Similarity	0.7127	NPC60186
Intermediate Similarity	0.7112	NPC241704
Intermediate Similarity	0.7092	NPC17677
Intermediate Similarity	0.709	NPC179704
Intermediate Similarity	0.7083	NPC474904
Intermediate Similarity	0.7065	NPC471604
Intermediate Similarity	0.7062	NPC471825
Intermediate Similarity	0.7062	NPC302001
Intermediate Similarity	0.7053	NPC249405
Intermediate Similarity	0.7044	NPC25961
Intermediate Similarity	0.7041	NPC478049
Intermediate Similarity	0.7041	NPC314948
Intermediate Similarity	0.7028	NPC473458
Intermediate Similarity	0.7021	NPC287588
Intermediate Similarity	0.7019	NPC288110
Intermediate Similarity	0.7	NPC159101
Remote Similarity	0.699	NPC162653
Remote Similarity	0.6984	NPC260118
Remote Similarity	0.6978	NPC230956
Remote Similarity	0.6978	NPC235143
Remote Similarity	0.6978	NPC119649
Remote Similarity	0.6978	NPC271388
Remote Similarity	0.6978	NPC205255
Remote Similarity	0.6973	NPC158376
Remote Similarity	0.6973	NPC117188
Remote Similarity	0.6973	NPC205421
Remote Similarity	0.6973	NPC474931
Remote Similarity	0.6973	NPC306555
Remote Similarity	0.6973	NPC81218
Remote Similarity	0.6973	NPC145832
Remote Similarity	0.6973	NPC12053
Remote Similarity	0.6963	NPC116284
Remote Similarity	0.6963	NPC28425
Remote Similarity	0.6957	NPC253043
Remote Similarity	0.6957	NPC196447
Remote Similarity	0.6957	NPC136508
Remote Similarity	0.6957	NPC306843
Remote Similarity	0.6957	NPC169743
Remote Similarity	0.6957	NPC96603
Remote Similarity	0.6957	NPC212794
Remote Similarity	0.6957	NPC13504
Remote Similarity	0.6957	NPC78222
Remote Similarity	0.6957	NPC477563
Remote Similarity	0.6947	NPC215747
Remote Similarity	0.6947	NPC192939
Remote Similarity	0.6944	NPC244112
Remote Similarity	0.6943	NPC477186
Remote Similarity	0.694	NPC80759
Remote Similarity	0.694	NPC79402
Remote Similarity	0.6931	NPC265383
Remote Similarity	0.6923	NPC221864
Remote Similarity	0.6911	NPC119579
Remote Similarity	0.6911	NPC286119
Remote Similarity	0.6907	NPC474059
Remote Similarity	0.6907	NPC237579
Remote Similarity	0.6902	NPC1229
Remote Similarity	0.6902	NPC324144
Remote Similarity	0.69	NPC471489
Remote Similarity	0.6897	NPC186033
Remote Similarity	0.6889	NPC10730
Remote Similarity	0.6889	NPC10875
Remote Similarity	0.6882	NPC150879
Remote Similarity	0.6881	NPC137929
Remote Similarity	0.6881	NPC164374
Remote Similarity	0.6875	NPC54654
Remote Similarity	0.6875	NPC42663
Remote Similarity	0.6875	NPC279228
Remote Similarity	0.6875	NPC104196
Remote Similarity	0.6875	NPC271013
Remote Similarity	0.6875	NPC185639
Remote Similarity	0.6875	NPC311973
Remote Similarity	0.6875	NPC290582
Remote Similarity	0.6875	NPC30779
Remote Similarity	0.6875	NPC251735
Remote Similarity	0.6875	NPC181796
Remote Similarity	0.6875	NPC222661
Remote Similarity	0.6875	NPC328155
Remote Similarity	0.6875	NPC217748
Remote Similarity	0.6875	NPC313886
Remote Similarity	0.6875	NPC258657
Remote Similarity	0.6875	NPC285931
Remote Similarity	0.6875	NPC8836
Remote Similarity	0.6875	NPC290005
Remote Similarity	0.6875	NPC15414
Remote Similarity	0.6875	NPC7715
Remote Similarity	0.6875	NPC182052
Remote Similarity	0.6875	NPC49075
Remote Similarity	0.6875	NPC223690
Remote Similarity	0.6875	NPC90998
Remote Similarity	0.6875	NPC239824
Remote Similarity	0.6875	NPC229373
Remote Similarity	0.6872	NPC206900
Remote Similarity	0.6869	NPC471513
Remote Similarity	0.6868	NPC476572
Remote Similarity	0.6863	NPC100573
Remote Similarity	0.6863	NPC90185
Remote Similarity	0.6863	NPC207873
Remote Similarity	0.6862	NPC168153
Remote Similarity	0.6859	NPC311936
Remote Similarity	0.6857	NPC222046
Remote Similarity	0.6851	NPC325871
Remote Similarity	0.6851	NPC123323
Remote Similarity	0.6851	NPC99659
Remote Similarity	0.685	NPC475654
Remote Similarity	0.6848	NPC70172
Remote Similarity	0.6848	NPC24954
Remote Similarity	0.6845	NPC204908
Remote Similarity	0.6845	NPC83198
Remote Similarity	0.6839	NPC167116
Remote Similarity	0.6839	NPC254441
Remote Similarity	0.6839	NPC274716
Remote Similarity	0.6837	NPC114335
Remote Similarity	0.6837	NPC141915
Remote Similarity	0.6837	NPC280964
Remote Similarity	0.6834	NPC23080
Remote Similarity	0.6834	NPC193906
Remote Similarity	0.6833	NPC26601
Remote Similarity	0.6828	NPC250846
Remote Similarity	0.6828	NPC317272
Remote Similarity	0.6828	NPC42549
Remote Similarity	0.6828	NPC240841
Remote Similarity	0.6828	NPC268503
Remote Similarity	0.6828	NPC256012
Remote Similarity	0.6821	NPC112676
Remote Similarity	0.6821	NPC275680
Remote Similarity	0.6821	NPC296742
Remote Similarity	0.6821	NPC22115
Remote Similarity	0.6812	NPC116178
Remote Similarity	0.6806	NPC114364
Remote Similarity	0.6806	NPC148693
Remote Similarity	0.6806	NPC294790
Remote Similarity	0.6806	NPC320223
Remote Similarity	0.6806	NPC118633
Remote Similarity	0.6804	NPC95426
Remote Similarity	0.6804	NPC16357
Remote Similarity	0.6804	NPC302245
Remote Similarity	0.6804	NPC180253
Remote Similarity	0.6804	NPC69213
Remote Similarity	0.6804	NPC219170
Remote Similarity	0.6802	NPC478093
Remote Similarity	0.6793	NPC166014
Remote Similarity	0.6793	NPC27410
Remote Similarity	0.6789	NPC128560
Remote Similarity	0.6789	NPC199465
Remote Similarity	0.6789	NPC229166
Remote Similarity	0.6788	NPC276060
Remote Similarity	0.6786	NPC475411
Remote Similarity	0.6786	NPC82763
Remote Similarity	0.678	NPC86069
Remote Similarity	0.6779	NPC217903
Remote Similarity	0.6776	NPC129603
Remote Similarity	0.6772	NPC276890
Remote Similarity	0.6772	NPC198498
Remote Similarity	0.6772	NPC63646
Remote Similarity	0.6772	NPC317145
Remote Similarity	0.6772	NPC227060
Remote Similarity	0.6772	NPC317439
Remote Similarity	0.6772	NPC239775
Remote Similarity	0.6772	NPC115284
Remote Similarity	0.6772	NPC10908
Remote Similarity	0.6772	NPC76682
Remote Similarity	0.6769	NPC116465
Remote Similarity	0.6769	NPC65312
Remote Similarity	0.6769	NPC22928
Remote Similarity	0.6769	NPC212237
Remote Similarity	0.6769	NPC139783
Remote Similarity	0.6769	NPC224293
Remote Similarity	0.6768	NPC30182
Remote Similarity	0.6768	NPC473589
Remote Similarity	0.6768	NPC478092
Remote Similarity	0.6768	NPC478091
Remote Similarity	0.676	NPC103379
Remote Similarity	0.676	NPC477565
Remote Similarity	0.6758	NPC127674
Remote Similarity	0.6758	NPC189266
Remote Similarity	0.6758	NPC184026
Remote Similarity	0.6758	NPC278799
Remote Similarity	0.6758	NPC172765
Remote Similarity	0.6758	NPC2413
Remote Similarity	0.6758	NPC207757
Remote Similarity	0.6758	NPC5238
Remote Similarity	0.6758	NPC193949
Remote Similarity	0.6758	NPC276588
Remote Similarity	0.6758	NPC54379
Remote Similarity	0.6758	NPC110416
Remote Similarity	0.6758	NPC249797
Remote Similarity	0.6758	NPC469817
Remote Similarity	0.6758	NPC295691
Remote Similarity	0.6758	NPC204828
Remote Similarity	0.6758	NPC39701
Remote Similarity	0.6755	NPC307640

Drug Structure

NPD6496 OpenBabel08211710072D 35 38 0 0 1 0 0 0 0 0999 V2000 2.8978 2.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0939 2.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 1.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 2.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2279 2.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0939 1.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 -1.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 0.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 2.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3619 2.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2279 0.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1907 -1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 -0.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 -1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 1.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3619 1.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 -0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1895 2.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4959 -0.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -0.7765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4959 0.7235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8966 3.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 2.8978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3619 -0.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 -1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 0.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 -0.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0353 3.8637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 -2.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 19 1 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 13 23 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 26 1 0 0 0 0 16 19 1 0 0 0 0 16 26 1 0 0 0 0 17 24 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 22 2 0 0 0 0 20 27 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 23 32 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 25 30 2 0 0 0 0 25 33 1 0 0 0 0 26 18 1 6 0 0 0 26 31 1 0 0 0 0 29 34 1 0 0 0 0 31 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005525
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9911469
ChEBI
CAS Number

Drug Properties

Molecular Weight	447.17
ALogP	-0.7741
MLogP	3.55
XLogP	6.408
HDA	6
HBD	2
Rotatable Bonds	11
TPSA	96.3
RO5 Violation	1