NPASS drugs

Drug Information

Drug ID:	NPD8493
Drug Name:
Molecular Formula:	C47H65N11O7
Canonical SMILES:	NC(=N)NCCC[C@@H]1N=C(O)[C@@H](N=C(O)[C@@H](CC2CCCCC2)N=C(O)[C@H]2N(C(=O)[C@H](CCCN=C1O)N=C([C@H](Cc1ccccc1)N=C(O)C)O)CCC2)Cc1c[nH]c2c1cccc2
Standard InCHI:	InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36-,37-,38+,39-,40-/m0/s1
Standard InCHIKey:	YOKBGCTZYPOSQM-HPSWDUTRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8493

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	320
0.1-0.2	1766
0.2-0.3	12010
0.3-0.4	11930
0.4-0.5	1793
0.5-0.6	1584
0.6-0.7	1023
0.7-0.8	386
0.8-0.85	52
0.85-0.9	22
0.9-0.95	4
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	0.9362	NPC473376
High Similarity	0.9171	NPC320968
High Similarity	0.9144	NPC171317
High Similarity	0.9126	NPC213629
High Similarity	0.898	NPC54744
High Similarity	0.8964	NPC54420
High Similarity	0.8929	NPC75634
High Similarity	0.8913	NPC94752
High Similarity	0.8872	NPC162860
High Similarity	0.8842	NPC473640
High Similarity	0.8832	NPC31385
High Similarity	0.8832	NPC75726
High Similarity	0.8832	NPC110602
High Similarity	0.8802	NPC475506
High Similarity	0.8796	NPC100321
High Similarity	0.8776	NPC478158
High Similarity	0.8756	NPC155143
High Similarity	0.8744	NPC478157
High Similarity	0.8698	NPC293917
High Similarity	0.8663	NPC17059
High Similarity	0.8647	NPC69843
High Similarity	0.8614	NPC477714
High Similarity	0.8586	NPC107077
High Similarity	0.8586	NPC223791
High Similarity	0.8585	NPC64216
High Similarity	0.8503	NPC228835
Intermediate Similarity	0.8473	NPC477715
Intermediate Similarity	0.8431	NPC281049
Intermediate Similarity	0.8421	NPC321708
Intermediate Similarity	0.8366	NPC6865
Intermediate Similarity	0.8366	NPC153980
Intermediate Similarity	0.8317	NPC72956
Intermediate Similarity	0.8302	NPC89987
Intermediate Similarity	0.8294	NPC326363
Intermediate Similarity	0.8289	NPC11126
Intermediate Similarity	0.8276	NPC471193
Intermediate Similarity	0.8276	NPC471194
Intermediate Similarity	0.827	NPC314603
Intermediate Similarity	0.8251	NPC160105
Intermediate Similarity	0.8245	NPC91179
Intermediate Similarity	0.8238	NPC473763
Intermediate Similarity	0.8238	NPC117244
Intermediate Similarity	0.8235	NPC59269
Intermediate Similarity	0.8211	NPC165495
Intermediate Similarity	0.8155	NPC471192
Intermediate Similarity	0.814	NPC325976
Intermediate Similarity	0.8134	NPC473317
Intermediate Similarity	0.8108	NPC63751
Intermediate Similarity	0.8102	NPC478028
Intermediate Similarity	0.81	NPC193761
Intermediate Similarity	0.8095	NPC126709
Intermediate Similarity	0.8095	NPC248041
Intermediate Similarity	0.8095	NPC283219
Intermediate Similarity	0.8085	NPC267885
Intermediate Similarity	0.8077	NPC475736
Intermediate Similarity	0.8073	NPC15102
Intermediate Similarity	0.8054	NPC474561
Intermediate Similarity	0.8054	NPC49954
Intermediate Similarity	0.8053	NPC16659
Intermediate Similarity	0.8049	NPC54981
Intermediate Similarity	0.8042	NPC473380
Intermediate Similarity	0.8042	NPC145885
Intermediate Similarity	0.8042	NPC84827
Intermediate Similarity	0.8042	NPC14113
Intermediate Similarity	0.8042	NPC240088
Intermediate Similarity	0.8032	NPC469938
Intermediate Similarity	0.8032	NPC149155
Intermediate Similarity	0.8032	NPC110500
Intermediate Similarity	0.8032	NPC203468
Intermediate Similarity	0.8031	NPC235684
Intermediate Similarity	0.8028	NPC478029
Intermediate Similarity	0.8019	NPC125597
Intermediate Similarity	0.801	NPC476874
Intermediate Similarity	0.8009	NPC155444
Intermediate Similarity	0.8	NPC474877
Intermediate Similarity	0.8	NPC475969
Intermediate Similarity	0.8	NPC475859
Intermediate Similarity	0.8	NPC265710
Intermediate Similarity	0.7991	NPC191382
Intermediate Similarity	0.7991	NPC56109
Intermediate Similarity	0.7982	NPC28945
Intermediate Similarity	0.7979	NPC308931
Intermediate Similarity	0.7979	NPC99939
Intermediate Similarity	0.7964	NPC477107
Intermediate Similarity	0.7964	NPC477109
Intermediate Similarity	0.7964	NPC477108
Intermediate Similarity	0.7953	NPC477176
Intermediate Similarity	0.7953	NPC477175
Intermediate Similarity	0.7953	NPC470729
Intermediate Similarity	0.7953	NPC470730
Intermediate Similarity	0.794	NPC227582
Intermediate Similarity	0.7926	NPC63279
Intermediate Similarity	0.792	NPC314882
Intermediate Similarity	0.7919	NPC201831
Intermediate Similarity	0.7919	NPC17487
Intermediate Similarity	0.7917	NPC477177
Intermediate Similarity	0.791	NPC252338
Intermediate Similarity	0.7902	NPC71238
Intermediate Similarity	0.7897	NPC24370
Intermediate Similarity	0.7897	NPC319232
Intermediate Similarity	0.7895	NPC470732
Intermediate Similarity	0.7895	NPC470731
Intermediate Similarity	0.7892	NPC282231
Intermediate Similarity	0.789	NPC297642
Intermediate Similarity	0.788	NPC165743
Intermediate Similarity	0.7868	NPC243716
Intermediate Similarity	0.786	NPC478006
Intermediate Similarity	0.7854	NPC323927
Intermediate Similarity	0.7838	NPC279918
Intermediate Similarity	0.783	NPC474195
Intermediate Similarity	0.7828	NPC473342
Intermediate Similarity	0.7828	NPC477167
Intermediate Similarity	0.7822	NPC470497
Intermediate Similarity	0.7819	NPC78020
Intermediate Similarity	0.7814	NPC211572
Intermediate Similarity	0.7814	NPC212376
Intermediate Similarity	0.7814	NPC80597
Intermediate Similarity	0.7814	NPC70922
Intermediate Similarity	0.7814	NPC75540
Intermediate Similarity	0.7812	NPC213468
Intermediate Similarity	0.7811	NPC474389
Intermediate Similarity	0.7811	NPC470499
Intermediate Similarity	0.7778	NPC476491
Intermediate Similarity	0.7773	NPC238945
Intermediate Similarity	0.7767	NPC474196
Intermediate Similarity	0.776	NPC259644
Intermediate Similarity	0.776	NPC25008
Intermediate Similarity	0.776	NPC469760
Intermediate Similarity	0.776	NPC469765
Intermediate Similarity	0.776	NPC469763
Intermediate Similarity	0.776	NPC73952
Intermediate Similarity	0.776	NPC469786
Intermediate Similarity	0.7754	NPC194640
Intermediate Similarity	0.775	NPC294693
Intermediate Similarity	0.7745	NPC476073
Intermediate Similarity	0.7738	NPC285343
Intermediate Similarity	0.7732	NPC233936
Intermediate Similarity	0.7723	NPC131887
Intermediate Similarity	0.772	NPC219336
Intermediate Similarity	0.7718	NPC471191
Intermediate Similarity	0.771	NPC474896
Intermediate Similarity	0.7696	NPC161861
Intermediate Similarity	0.7696	NPC300183
Intermediate Similarity	0.7692	NPC125181
Intermediate Similarity	0.7692	NPC242872
Intermediate Similarity	0.7692	NPC263117
Intermediate Similarity	0.7689	NPC477114
Intermediate Similarity	0.7685	NPC74413
Intermediate Similarity	0.7682	NPC220852
Intermediate Similarity	0.7682	NPC323752
Intermediate Similarity	0.7674	NPC31097
Intermediate Similarity	0.7673	NPC262898
Intermediate Similarity	0.7672	NPC49217
Intermediate Similarity	0.7672	NPC54988
Intermediate Similarity	0.7668	NPC217372
Intermediate Similarity	0.7668	NPC15573
Intermediate Similarity	0.7668	NPC64436
Intermediate Similarity	0.7668	NPC183662
Intermediate Similarity	0.7664	NPC272174
Intermediate Similarity	0.766	NPC315467
Intermediate Similarity	0.7653	NPC473310
Intermediate Similarity	0.7644	NPC314957
Intermediate Similarity	0.7642	NPC153400
Intermediate Similarity	0.7634	NPC469762
Intermediate Similarity	0.7632	NPC477630
Intermediate Similarity	0.7632	NPC477635
Intermediate Similarity	0.7632	NPC201700
Intermediate Similarity	0.763	NPC282247
Intermediate Similarity	0.7627	NPC478010
Intermediate Similarity	0.7627	NPC478009
Intermediate Similarity	0.7624	NPC11445
Intermediate Similarity	0.7624	NPC179701
Intermediate Similarity	0.7617	NPC314056
Intermediate Similarity	0.7604	NPC19170
Intermediate Similarity	0.7581	NPC469785
Intermediate Similarity	0.7577	NPC248454
Intermediate Similarity	0.7576	NPC62749
Intermediate Similarity	0.7576	NPC474707
Intermediate Similarity	0.7574	NPC195239
Intermediate Similarity	0.7574	NPC157828
Intermediate Similarity	0.7573	NPC260900
Intermediate Similarity	0.7566	NPC311276
Intermediate Similarity	0.7563	NPC472294
Intermediate Similarity	0.7562	NPC477166
Intermediate Similarity	0.7562	NPC304187
Intermediate Similarity	0.7561	NPC303820
Intermediate Similarity	0.7561	NPC106771
Intermediate Similarity	0.7561	NPC205254
Intermediate Similarity	0.7561	NPC23420
Intermediate Similarity	0.7558	NPC476817
Intermediate Similarity	0.7557	NPC63031
Intermediate Similarity	0.7538	NPC55772
Intermediate Similarity	0.7538	NPC248462
Intermediate Similarity	0.7536	NPC317701
Intermediate Similarity	0.7536	NPC82370
Intermediate Similarity	0.7525	NPC474180
Intermediate Similarity	0.7525	NPC188821
Intermediate Similarity	0.7524	NPC475935
Intermediate Similarity	0.7524	NPC94211
Intermediate Similarity	0.7524	NPC52909

Drug Structure

NPD8493 OpenBabel08211713032D 76 81 0 0 1 0 0 0 0 0999 V2000 2.3748 0.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 -4.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 2.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8389 -3.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1069 -3.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 1.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2105 1.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4112 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0803 -4.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1188 -7.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 -3.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2252 1.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8389 -2.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1069 -2.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2105 0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4330 -5.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7713 -4.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 -6.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 -2.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 1.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 -4.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1188 -8.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4695 0.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 -0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 -4.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3150 -3.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 -2.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 0.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2105 -4.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1240 -4.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7932 -3.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 -5.5851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5088 -1.2660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1069 -0.7660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4784 -1.2660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4784 -4.1454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9848 0.1736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -5.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8204 -2.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 -4.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 -8.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 -7.0851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 -8.5851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.9115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 -8.5851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2932 -2.9430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1069 0.2340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 -5.4115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 -0.7660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8204 -3.2057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 -0.5000 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 3.2409 1.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 -6.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 -2.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8053 -2.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 -5.6775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 0.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 0.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 -6.5851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3453 -8.0851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 -9.5851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 -9.5851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6999 -2.0295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 2.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 -6.5248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 -2.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1473 -1.0924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1364 -6.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6688 1.7057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 13 30 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 31 1 0 0 0 0 17 33 2 0 0 0 0 18 34 2 0 0 0 0 20 36 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 58 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 32 2 0 0 0 0 28 52 1 0 0 0 0 29 53 2 3 0 0 0 29 59 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 52 1 0 0 0 0 35 19 1 6 0 0 0 35 41 1 0 0 0 0 35 54 1 0 0 0 0 36 46 1 0 0 0 0 36 55 1 1 0 0 0 37 25 1 1 0 0 0 37 42 1 0 0 0 0 37 53 1 0 0 0 0 38 26 1 1 0 0 0 38 43 1 0 0 0 0 38 57 1 0 0 0 0 39 27 1 6 0 0 0 39 44 1 0 0 0 0 39 56 1 0 0 0 0 40 21 1 6 0 0 0 40 45 1 0 0 0 0 40 58 1 0 0 0 0 41 50 2 3 0 0 0 41 60 1 0 0 0 0 42 55 2 3 0 0 0 42 61 1 0 0 0 0 43 56 2 3 0 0 0 43 62 1 0 0 0 0 44 54 2 3 0 0 0 44 63 1 0 0 0 0 45 57 2 3 0 0 0 45 64 1 0 0 0 0 46 58 1 0 0 0 0 46 65 2 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 47 51 1 0 0 0 0 48 66 1 0 0 0 0 49 67 1 0 0 0 0 49 68 1 0 0 0 0 51 69 1 0 0 0 0 52 70 1 0 0 0 0 59 71 1 0 0 0 0 60 72 1 0 0 0 0 61 73 1 0 0 0 0 62 74 1 0 0 0 0 63 75 1 0 0 0 0 64 76 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001897
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918468
ChEBI
CAS Number

Drug Properties

Molecular Weight	895.51
ALogP	-5.1429
MLogP	4.65
XLogP	7.355
HDA	18
HBD	10
Rotatable Bonds	22
TPSA	293.54
RO5 Violation	4