NPASS drugs

Drug Information

Drug ID:	NPD7862
Drug Name:
Molecular Formula:	C34H34N2O9
Canonical SMILES:	CCCCn1ncc(c1c1ccc(cc1OCc1ccccc1C(=O)O)OC)/C=C(/C(=O)O)Cc1cc2OCOc2cc1OC
Standard InCHI:	InChI=1S/C34H34N2O9/c1-4-5-12-36-32(27-11-10-25(41-2)16-29(27)43-19-21-8-6-7-9-26(21)34(39)40)24(18-35-36)14-23(33(37)38)13-22-15-30-31(45-20-44-30)17-28(22)42-3/h6-11,14-18H,4-5,12-13,19-20H2,1-3H3,(H,37,38)(H,39,40)/b23-14+
Standard InCHIKey:	MCHCGWZNXSZKJY-OEAKJJBVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7862

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	369
0.1-0.2	1723
0.2-0.3	5535
0.3-0.4	7216
0.4-0.5	4936
0.5-0.6	9487
0.6-0.7	1556
0.7-0.8	68
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	0.7804	NPC129897
Intermediate Similarity	0.7778	NPC183537
Intermediate Similarity	0.7671	NPC119134
Intermediate Similarity	0.7656	NPC318068
Intermediate Similarity	0.7649	NPC124313
Intermediate Similarity	0.7638	NPC77878
Intermediate Similarity	0.757	NPC84164
Intermediate Similarity	0.757	NPC207283
Intermediate Similarity	0.7549	NPC107123
Intermediate Similarity	0.749	NPC476999
Intermediate Similarity	0.748	NPC476995
Intermediate Similarity	0.746	NPC210296
Intermediate Similarity	0.741	NPC189903
Intermediate Similarity	0.741	NPC182907
Intermediate Similarity	0.7402	NPC15406
Intermediate Similarity	0.7393	NPC134637
Intermediate Similarity	0.7371	NPC108342
Intermediate Similarity	0.7331	NPC90875
Intermediate Similarity	0.7321	NPC88923
Intermediate Similarity	0.7321	NPC100734
Intermediate Similarity	0.7321	NPC315634
Intermediate Similarity	0.7309	NPC476998
Intermediate Similarity	0.7309	NPC476996
Intermediate Similarity	0.73	NPC191489
Intermediate Similarity	0.7291	NPC22481
Intermediate Similarity	0.728	NPC201508
Intermediate Similarity	0.7269	NPC476997
Intermediate Similarity	0.7269	NPC476994
Intermediate Similarity	0.7262	NPC253675
Intermediate Similarity	0.7251	NPC233334
Intermediate Similarity	0.7244	NPC166722
Intermediate Similarity	0.7222	NPC96584
Intermediate Similarity	0.7222	NPC255800
Intermediate Similarity	0.7214	NPC85879
Intermediate Similarity	0.7214	NPC53255
Intermediate Similarity	0.7195	NPC54066
Intermediate Similarity	0.7186	NPC13603
Intermediate Similarity	0.7184	NPC473822
Intermediate Similarity	0.7171	NPC284141
Intermediate Similarity	0.7171	NPC278525
Intermediate Similarity	0.7171	NPC24019
Intermediate Similarity	0.717	NPC473833
Intermediate Similarity	0.7148	NPC475301
Intermediate Similarity	0.7148	NPC326930
Intermediate Similarity	0.7148	NPC101312
Intermediate Similarity	0.7132	NPC284685
Intermediate Similarity	0.7131	NPC146976
Intermediate Similarity	0.7121	NPC217554
Intermediate Similarity	0.7116	NPC328928
Intermediate Similarity	0.7116	NPC471978
Intermediate Similarity	0.7115	NPC1608
Intermediate Similarity	0.71	NPC471979
Intermediate Similarity	0.7099	NPC302807
Intermediate Similarity	0.709	NPC236668
Intermediate Similarity	0.7068	NPC118121
Intermediate Similarity	0.7057	NPC120513
Intermediate Similarity	0.7056	NPC174049
Intermediate Similarity	0.705	NPC324619
Intermediate Similarity	0.705	NPC475315
Intermediate Similarity	0.7045	NPC471015
Intermediate Similarity	0.7043	NPC11408
Intermediate Similarity	0.7038	NPC148896
Intermediate Similarity	0.7038	NPC180668
Intermediate Similarity	0.7038	NPC471013
Intermediate Similarity	0.7037	NPC470042
Intermediate Similarity	0.7019	NPC478045
Intermediate Similarity	0.7016	NPC46451
Intermediate Similarity	0.7011	NPC475533
Remote Similarity	0.6996	NPC317567
Remote Similarity	0.6996	NPC10904
Remote Similarity	0.6992	NPC235076
Remote Similarity	0.6992	NPC472589
Remote Similarity	0.698	NPC296482
Remote Similarity	0.698	NPC202768
Remote Similarity	0.698	NPC53069
Remote Similarity	0.698	NPC171409
Remote Similarity	0.698	NPC96405
Remote Similarity	0.6976	NPC100079
Remote Similarity	0.6976	NPC23614
Remote Similarity	0.6932	NPC210434
Remote Similarity	0.6929	NPC246381
Remote Similarity	0.6923	NPC49672
Remote Similarity	0.692	NPC469439
Remote Similarity	0.6917	NPC472588
Remote Similarity	0.6908	NPC204446
Remote Similarity	0.69	NPC132385
Remote Similarity	0.6894	NPC270515
Remote Similarity	0.689	NPC328186
Remote Similarity	0.689	NPC228377
Remote Similarity	0.689	NPC122968
Remote Similarity	0.689	NPC477787
Remote Similarity	0.6885	NPC168922
Remote Similarity	0.688	NPC148409
Remote Similarity	0.6875	NPC316841
Remote Similarity	0.6868	NPC203373
Remote Similarity	0.6865	NPC122463
Remote Similarity	0.6852	NPC89549
Remote Similarity	0.685	NPC473506
Remote Similarity	0.684	NPC82056
Remote Similarity	0.6838	NPC57797
Remote Similarity	0.6838	NPC18306
Remote Similarity	0.6838	NPC250807
Remote Similarity	0.6831	NPC268077
Remote Similarity	0.683	NPC173250
Remote Similarity	0.6829	NPC188420
Remote Similarity	0.6827	NPC38964
Remote Similarity	0.6824	NPC87152
Remote Similarity	0.6824	NPC476110
Remote Similarity	0.6824	NPC5674
Remote Similarity	0.6824	NPC475631
Remote Similarity	0.6824	NPC475600
Remote Similarity	0.682	NPC253482
Remote Similarity	0.6818	NPC119818
Remote Similarity	0.6818	NPC202771
Remote Similarity	0.6818	NPC328700
Remote Similarity	0.6818	NPC2173
Remote Similarity	0.6815	NPC271215
Remote Similarity	0.6815	NPC149471
Remote Similarity	0.6811	NPC473850
Remote Similarity	0.6809	NPC227033
Remote Similarity	0.6809	NPC475596
Remote Similarity	0.6809	NPC475303
Remote Similarity	0.6809	NPC292416
Remote Similarity	0.6809	NPC473689
Remote Similarity	0.6806	NPC475648
Remote Similarity	0.6806	NPC208364
Remote Similarity	0.6806	NPC116701
Remote Similarity	0.6803	NPC475768
Remote Similarity	0.6803	NPC80472
Remote Similarity	0.6801	NPC209981
Remote Similarity	0.6798	NPC477788
Remote Similarity	0.6797	NPC475644
Remote Similarity	0.6797	NPC471977
Remote Similarity	0.6797	NPC471190
Remote Similarity	0.6797	NPC470486
Remote Similarity	0.6797	NPC470847
Remote Similarity	0.6795	NPC327769
Remote Similarity	0.6795	NPC475406
Remote Similarity	0.6794	NPC99891
Remote Similarity	0.679	NPC207971
Remote Similarity	0.6783	NPC320324
Remote Similarity	0.6783	NPC319880
Remote Similarity	0.6783	NPC30456
Remote Similarity	0.6783	NPC471004
Remote Similarity	0.6783	NPC244839
Remote Similarity	0.6777	NPC31930
Remote Similarity	0.6776	NPC135549
Remote Similarity	0.6776	NPC313189
Remote Similarity	0.6776	NPC193238
Remote Similarity	0.6774	NPC112206
Remote Similarity	0.6774	NPC202605
Remote Similarity	0.6772	NPC322482
Remote Similarity	0.6772	NPC76565
Remote Similarity	0.677	NPC469792
Remote Similarity	0.6769	NPC327904
Remote Similarity	0.6769	NPC38959
Remote Similarity	0.6765	NPC282346
Remote Similarity	0.6761	NPC470020
Remote Similarity	0.6758	NPC146824
Remote Similarity	0.6757	NPC237702
Remote Similarity	0.6756	NPC476258
Remote Similarity	0.6756	NPC304837
Remote Similarity	0.6753	NPC472436
Remote Similarity	0.6751	NPC470642
Remote Similarity	0.6746	NPC301368
Remote Similarity	0.6746	NPC84815
Remote Similarity	0.6745	NPC475137
Remote Similarity	0.6745	NPC475498
Remote Similarity	0.6745	NPC475624
Remote Similarity	0.6745	NPC328154
Remote Similarity	0.6742	NPC188400
Remote Similarity	0.6737	NPC474009
Remote Similarity	0.6736	NPC234197
Remote Similarity	0.6736	NPC477019
Remote Similarity	0.6732	NPC475362
Remote Similarity	0.6732	NPC127026
Remote Similarity	0.6732	NPC470846
Remote Similarity	0.6732	NPC127720
Remote Similarity	0.6731	NPC35208
Remote Similarity	0.6723	NPC226708
Remote Similarity	0.6721	NPC46990
Remote Similarity	0.672	NPC290227
Remote Similarity	0.6717	NPC78609
Remote Similarity	0.6715	NPC473639
Remote Similarity	0.6707	NPC251160
Remote Similarity	0.6706	NPC471980
Remote Similarity	0.6703	NPC215837
Remote Similarity	0.6694	NPC36229
Remote Similarity	0.6694	NPC16452
Remote Similarity	0.6694	NPC476581
Remote Similarity	0.6694	NPC290689
Remote Similarity	0.6693	NPC240684
Remote Similarity	0.6693	NPC211920
Remote Similarity	0.668	NPC474594
Remote Similarity	0.668	NPC150698
Remote Similarity	0.668	NPC96801
Remote Similarity	0.6667	NPC9482
Remote Similarity	0.6667	NPC246658
Remote Similarity	0.6667	NPC161801
Remote Similarity	0.6667	NPC471016

Drug Structure

NPD7862 OpenBabel08211712032D 47 51 0 0 0 0 0 0 0 0999 V2000 -3.3884 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 5.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 -4.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 -0.0511 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 -3.5211 0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1043 -1.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7985 -1.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3827 -3.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9429 -3.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 -2.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 -0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6396 -2.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -2.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3338 -3.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 -0.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 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 5.0064 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4712 0.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 3.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 3.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 4.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6885 -3.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 1.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5362 -2.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1998 -3.8457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 1.5962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 4.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 21 2 0 0 0 0 9 26 2 0 0 0 0 10 11 2 0 0 0 0 10 25 1 0 0 0 0 11 27 1 0 0 0 0 12 36 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 22 2 0 0 0 0 15 30 1 0 0 0 0 16 25 2 0 0 0 0 16 29 1 0 0 0 0 17 28 2 0 0 0 0 17 31 1 0 0 0 0 18 24 1 0 0 0 0 18 35 2 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 26 1 0 0 0 0 22 28 1 0 0 0 0 23 33 1 0 0 0 0 24 32 2 0 0 0 0 25 41 1 0 0 0 0 26 34 1 0 0 0 0 27 29 2 0 0 0 0 27 32 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 30 31 2 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 32 36 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 39 2 0 0 0 0 34 40 1 0 0 0 0 35 36 1 0 0 0 0 38 46 1 0 0 0 0 40 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005827
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311425
ChEBI
CAS Number

Drug Properties

Molecular Weight	614.23
ALogP	-0.7999
MLogP	3.99
XLogP	5.665
HDA	6
HBD	2
Rotatable Bonds	19
TPSA	138.57
RO5 Violation	2