NPASS drugs

Drug Information

Drug ID:	NPD8488
Drug Name:
Molecular Formula:	C47H58N12O6
Canonical SMILES:	NCCCC[C@@H](C(=N)O)N=C([C@H](N=C([C@H](Cc1c[nH]c2c1cccc2)N=C([C@@H](N=C([C@@H](Cc1c(C)[nH]c2c1cccc2)N=C([C@H](Cc1cnc[nH]1)N)O)O)C)O)O)Cc1ccccc1)O
Standard InCHI:	InChI=1S/C47H58N12O6/c1-27-34(33-15-7-9-17-37(33)54-27)23-41(58-44(62)35(49)22-31-25-51-26-53-31)45(63)55-28(2)43(61)57-40(21-30-24-52-36-16-8-6-14-32(30)36)47(65)59-39(20-29-12-4-3-5-13-29)46(64)56-38(42(50)60)18-10-11-19-48/h3-9,12-17,24-26,28,35,38-41,52,54H,10-11,18-23,48-49H2,1-2H3,(H2,50,60)(H,51,53)(H,55,63)(H,56,64)(H,57,61)(H,58,62)(H,59,65)/t28-,35-,38-,39+,40-,41+/m0/s1
Standard InCHIKey:	RVWNMGKSNGWLOL-GIIHNPQRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8488

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	466
0.1-0.2	3579
0.2-0.3	16710
0.3-0.4	5905
0.4-0.5	1822
0.5-0.6	1302
0.6-0.7	848
0.7-0.8	252
0.8-0.85	5
0.85-0.9	1
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
High Similarity	0.8667	NPC69843
Intermediate Similarity	0.8261	NPC282247
Intermediate Similarity	0.8252	NPC54981
Intermediate Similarity	0.8196	NPC15102
Intermediate Similarity	0.8168	NPC59269
Intermediate Similarity	0.8107	NPC71238
Intermediate Similarity	0.7917	NPC314603
Intermediate Similarity	0.7895	NPC160105
Intermediate Similarity	0.7853	NPC63751
Intermediate Similarity	0.785	NPC477714
Intermediate Similarity	0.7843	NPC171317
Intermediate Similarity	0.7834	NPC130570
Intermediate Similarity	0.782	NPC320968
Intermediate Similarity	0.7804	NPC477715
Intermediate Similarity	0.7788	NPC295452
Intermediate Similarity	0.7788	NPC473376
Intermediate Similarity	0.7788	NPC171393
Intermediate Similarity	0.7778	NPC193761
Intermediate Similarity	0.7773	NPC156003
Intermediate Similarity	0.7721	NPC267811
Intermediate Similarity	0.7721	NPC477114
Intermediate Similarity	0.7721	NPC238945
Intermediate Similarity	0.7714	NPC54420
Intermediate Similarity	0.7711	NPC213629
Intermediate Similarity	0.7711	NPC321708
Intermediate Similarity	0.7709	NPC39092
Intermediate Similarity	0.7708	NPC474561
Intermediate Similarity	0.7708	NPC49954
Intermediate Similarity	0.7681	NPC205254
Intermediate Similarity	0.7681	NPC303820
Intermediate Similarity	0.7681	NPC106771
Intermediate Similarity	0.7681	NPC23420
Intermediate Similarity	0.7644	NPC94211
Intermediate Similarity	0.7644	NPC282231
Intermediate Similarity	0.7644	NPC470203
Intermediate Similarity	0.7644	NPC475935
Intermediate Similarity	0.7644	NPC52909
Intermediate Similarity	0.7642	NPC162860
Intermediate Similarity	0.7633	NPC100321
Intermediate Similarity	0.763	NPC473362
Intermediate Similarity	0.763	NPC166492
Intermediate Similarity	0.7617	NPC75726
Intermediate Similarity	0.7617	NPC31385
Intermediate Similarity	0.7617	NPC75634
Intermediate Similarity	0.7617	NPC110602
Intermediate Similarity	0.7598	NPC477167
Intermediate Similarity	0.7598	NPC473342
Intermediate Similarity	0.7594	NPC116555
Intermediate Similarity	0.7594	NPC314957
Intermediate Similarity	0.7592	NPC470204
Intermediate Similarity	0.7592	NPC279918
Intermediate Similarity	0.7585	NPC473640
Intermediate Similarity	0.7579	NPC216643
Intermediate Similarity	0.7566	NPC211572
Intermediate Similarity	0.7566	NPC70922
Intermediate Similarity	0.7566	NPC80597
Intermediate Similarity	0.7566	NPC75540
Intermediate Similarity	0.7566	NPC212376
Intermediate Similarity	0.7542	NPC63109
Intermediate Similarity	0.7513	NPC469763
Intermediate Similarity	0.7513	NPC194640
Intermediate Similarity	0.7513	NPC469786
Intermediate Similarity	0.7513	NPC469760
Intermediate Similarity	0.7513	NPC259644
Intermediate Similarity	0.7513	NPC317105
Intermediate Similarity	0.7513	NPC469765
Intermediate Similarity	0.7513	NPC25008
Intermediate Similarity	0.7513	NPC73952
Intermediate Similarity	0.751	NPC477633
Intermediate Similarity	0.75	NPC265576
Intermediate Similarity	0.75	NPC473757
Intermediate Similarity	0.75	NPC54744
Intermediate Similarity	0.75	NPC471506
Intermediate Similarity	0.7477	NPC223791
Intermediate Similarity	0.7477	NPC107077
Intermediate Similarity	0.7476	NPC475506
Intermediate Similarity	0.7465	NPC250835
Intermediate Similarity	0.7465	NPC478157
Intermediate Similarity	0.7464	NPC293917
Intermediate Similarity	0.7454	NPC471603
Intermediate Similarity	0.7453	NPC475070
Intermediate Similarity	0.7448	NPC92796
Intermediate Similarity	0.7448	NPC135141
Intermediate Similarity	0.7441	NPC155143
Intermediate Similarity	0.7438	NPC94752
Intermediate Similarity	0.7437	NPC74619
Intermediate Similarity	0.7436	NPC54988
Intermediate Similarity	0.7431	NPC472027
Intermediate Similarity	0.7409	NPC122141
Intermediate Similarity	0.7397	NPC476041
Intermediate Similarity	0.7397	NPC304926
Intermediate Similarity	0.7396	NPC469762
Intermediate Similarity	0.7395	NPC478158
Intermediate Similarity	0.7391	NPC477861
Intermediate Similarity	0.7387	NPC280852
Intermediate Similarity	0.7383	NPC323927
Intermediate Similarity	0.7373	NPC153980
Intermediate Similarity	0.7373	NPC6865
Intermediate Similarity	0.7368	NPC325976
Intermediate Similarity	0.7368	NPC227582
Intermediate Similarity	0.7364	NPC473310
Intermediate Similarity	0.7363	NPC16659
Intermediate Similarity	0.7358	NPC476874
Intermediate Similarity	0.7353	NPC62749
Intermediate Similarity	0.735	NPC248454
Intermediate Similarity	0.7347	NPC49217
Intermediate Similarity	0.7346	NPC252338
Intermediate Similarity	0.7344	NPC469785
Intermediate Similarity	0.7343	NPC477166
Intermediate Similarity	0.7343	NPC304187
Intermediate Similarity	0.734	NPC472294
Intermediate Similarity	0.7337	NPC317054
Intermediate Similarity	0.7336	NPC478028
Intermediate Similarity	0.7336	NPC475288
Intermediate Similarity	0.7333	NPC311276
Intermediate Similarity	0.733	NPC325903
Intermediate Similarity	0.7327	NPC72956
Intermediate Similarity	0.7327	NPC233936
Intermediate Similarity	0.7316	NPC53947
Intermediate Similarity	0.7313	NPC265710
Intermediate Similarity	0.7313	NPC474877
Intermediate Similarity	0.7313	NPC475969
Intermediate Similarity	0.7313	NPC475859
Intermediate Similarity	0.731	NPC201700
Intermediate Similarity	0.7304	NPC163421
Intermediate Similarity	0.7304	NPC188387
Intermediate Similarity	0.7296	NPC477107
Intermediate Similarity	0.7296	NPC477109
Intermediate Similarity	0.7296	NPC477108
Intermediate Similarity	0.7281	NPC267078
Intermediate Similarity	0.7281	NPC935
Intermediate Similarity	0.7277	NPC64216
Intermediate Similarity	0.7273	NPC478029
Intermediate Similarity	0.7269	NPC470730
Intermediate Similarity	0.7269	NPC470729
Intermediate Similarity	0.7269	NPC477175
Intermediate Similarity	0.7269	NPC477176
Intermediate Similarity	0.7268	NPC230869
Intermediate Similarity	0.7265	NPC473317
Intermediate Similarity	0.7264	NPC240088
Intermediate Similarity	0.7264	NPC473380
Intermediate Similarity	0.7254	NPC285469
Intermediate Similarity	0.7253	NPC201831
Intermediate Similarity	0.7253	NPC17487
Intermediate Similarity	0.7251	NPC131887
Intermediate Similarity	0.7249	NPC288838
Intermediate Similarity	0.7249	NPC63279
Intermediate Similarity	0.7249	NPC474357
Intermediate Similarity	0.7248	NPC82370
Intermediate Similarity	0.7246	NPC471564
Intermediate Similarity	0.7237	NPC477177
Intermediate Similarity	0.7237	NPC470323
Intermediate Similarity	0.7233	NPC17059
Intermediate Similarity	0.7217	NPC297642
Intermediate Similarity	0.7215	NPC471193
Intermediate Similarity	0.7215	NPC471194
Intermediate Similarity	0.7214	NPC267885
Intermediate Similarity	0.7212	NPC909
Intermediate Similarity	0.7212	NPC475338
Intermediate Similarity	0.7206	NPC48938
Intermediate Similarity	0.7206	NPC163055
Intermediate Similarity	0.7205	NPC165743
Intermediate Similarity	0.7205	NPC89987
Intermediate Similarity	0.7202	NPC5145
Intermediate Similarity	0.7202	NPC475422
Intermediate Similarity	0.7196	NPC314372
Intermediate Similarity	0.7196	NPC476073
Intermediate Similarity	0.7195	NPC471192
Intermediate Similarity	0.7194	NPC225018
Intermediate Similarity	0.7193	NPC326363
Intermediate Similarity	0.7192	NPC300688
Intermediate Similarity	0.719	NPC195314
Intermediate Similarity	0.7189	NPC87755
Intermediate Similarity	0.7184	NPC474707
Intermediate Similarity	0.7184	NPC235684
Intermediate Similarity	0.7181	NPC476492
Intermediate Similarity	0.7181	NPC6215
Intermediate Similarity	0.7177	NPC324149
Intermediate Similarity	0.7173	NPC321911
Intermediate Similarity	0.7171	NPC165495
Intermediate Similarity	0.717	NPC470499
Intermediate Similarity	0.7168	NPC125597
Intermediate Similarity	0.7164	NPC110500
Intermediate Similarity	0.7164	NPC203468
Intermediate Similarity	0.7164	NPC149155
Intermediate Similarity	0.7163	NPC95783
Intermediate Similarity	0.7157	NPC307191
Intermediate Similarity	0.7157	NPC40779
Intermediate Similarity	0.7155	NPC476493
Intermediate Similarity	0.715	NPC469308
Intermediate Similarity	0.715	NPC317030
Intermediate Similarity	0.7149	NPC77101
Intermediate Similarity	0.7143	NPC248041
Intermediate Similarity	0.7143	NPC283219
Intermediate Similarity	0.7143	NPC126709
Intermediate Similarity	0.7136	NPC308931
Intermediate Similarity	0.7136	NPC74413
Intermediate Similarity	0.7136	NPC99939
Intermediate Similarity	0.7135	NPC24678
Intermediate Similarity	0.7135	NPC105818

Drug Structure

NPD8488 OpenBabel08211713032D 79 84 0 0 1 0 0 0 0 0999 V2000 -1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8763 -0.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1853 -1.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8981 -0.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 -1.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 -0.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1487 -6.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4577 -7.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5162 -2.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2290 -1.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8178 -5.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7885 -7.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8689 -2.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8907 -2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 -2.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1695 -0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0158 -3.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6740 -1.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 -3.7281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5380 -2.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 -1.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2727 -2.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6307 -1.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9855 -3.6396 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6307 -0.3975 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 -6.7959 -5.7187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1779 -3.8166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2216 -3.4007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3601 -3.3122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1050 -6.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 -3.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 -3.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 -4.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1561 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5306 -4.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0976 -8.8992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 -4.3827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0831 -6.8776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.6497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 -0.0885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 -1.5670 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 -0.9271 -4.4712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4651 -4.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 -3.1928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 -3.1043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5088 -4.5597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4358 -7.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 -4.8870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 -4.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 -5.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8252 -3.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 -5.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0757 -9.1071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4284 -9.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6328 -4.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3457 -5.3338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7522 -6.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8907 0.8626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 -0.7010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7448 -8.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2142 -5.6302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 -5.5417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 -5.9575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8033 -3.4892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1705 -6.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 29 2 0 0 0 0 13 29 1 0 0 0 0 14 32 2 0 0 0 0 15 33 2 0 0 0 0 16 36 2 0 0 0 0 17 37 2 0 0 0 0 19 48 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 34 1 0 0 0 0 24 30 2 0 0 0 0 24 52 1 0 0 0 0 25 31 2 0 0 0 0 25 51 1 0 0 0 0 26 51 2 0 0 0 0 26 53 1 0 0 0 0 27 34 2 0 0 0 0 27 54 1 0 0 0 0 28 2 1 6 0 0 0 28 43 1 0 0 0 0 28 55 1 0 0 0 0 30 32 1 0 0 0 0 31 53 1 0 0 0 0 32 36 1 0 0 0 0 33 34 1 0 0 0 0 33 37 1 0 0 0 0 35 22 1 6 0 0 0 35 44 1 0 0 0 0 35 49 1 0 0 0 0 36 52 1 0 0 0 0 37 54 1 0 0 0 0 38 18 1 1 0 0 0 38 42 1 0 0 0 0 38 56 1 0 0 0 0 39 20 1 1 0 0 0 39 46 1 0 0 0 0 39 59 1 0 0 0 0 40 21 1 6 0 0 0 40 47 1 0 0 0 0 40 57 1 0 0 0 0 41 23 1 1 0 0 0 41 45 1 0 0 0 0 41 58 1 0 0 0 0 42 50 2 0 0 0 0 42 60 1 0 0 0 0 43 57 2 3 0 0 0 43 61 1 0 0 0 0 44 58 2 3 0 0 0 44 62 1 0 0 0 0 45 55 2 3 0 0 0 45 63 1 0 0 0 0 46 56 2 3 0 0 0 46 64 1 0 0 0 0 47 59 2 3 0 0 0 47 65 1 0 0 0 0 48 66 1 0 0 0 0 48 67 1 0 0 0 0 49 68 1 0 0 0 0 49 69 1 0 0 0 0 50 70 1 0 0 0 0 52 71 1 0 0 0 0 53 72 1 0 0 0 0 54 73 1 0 0 0 0 60 74 1 0 0 0 0 61 75 1 0 0 0 0 62 76 1 0 0 0 0 63 77 1 0 0 0 0 64 78 1 0 0 0 0 65 79 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010708
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918297
ChEBI
CAS Number

Drug Properties

Molecular Weight	886.46
ALogP	-4.112
MLogP	4.65
XLogP	6.193
HDA	18
HBD	12
Rotatable Bonds	33
TPSA	319.33
RO5 Violation	4