NPASS drugs

Drug Information

Drug ID:	NPD8112
Drug Name:
Molecular Formula:	C38H49N5O6
Canonical SMILES:	OC(=O)C[C@@H](N=C([C@@](Cc1c[nH]c2c1cccc2)(N=C(OC1C2CC3CC1CC(C2)C3)O)C)O)CCCCN=C(Nc1ccccc1C)O
Standard InCHI:	InChI=1S/C38H49N5O6/c1-23-9-3-5-12-31(23)42-36(47)39-14-8-7-10-29(20-33(44)45)41-35(46)38(2,21-28-22-40-32-13-6-4-11-30(28)32)43-37(48)49-34-26-16-24-15-25(18-26)19-27(34)17-24/h3-6,9,11-13,22,24-27,29,34,40H,7-8,10,14-21H2,1-2H3,(H,41,46)(H,43,48)(H,44,45)(H2,39,42,47)/t24?,25?,26?,27?,29-,34?,38+/m0/s1
Standard InCHIKey:	LMIPXHAXVWAMTP-VUFPLIBQSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8112

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	244
0.1-0.2	1207
0.2-0.3	5637
0.3-0.4	17379
0.4-0.5	3286
0.5-0.6	1574
0.6-0.7	1190
0.7-0.8	357
0.8-0.85	15
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	0.8543	NPC476874
Intermediate Similarity	0.845	NPC193761
Intermediate Similarity	0.8394	NPC235684
Intermediate Similarity	0.8284	NPC323927
Intermediate Similarity	0.8204	NPC478158
Intermediate Similarity	0.8182	NPC478157
Intermediate Similarity	0.8134	NPC54744
Intermediate Similarity	0.8122	NPC321708
Intermediate Similarity	0.8086	NPC75634
Intermediate Similarity	0.8083	NPC213468
Intermediate Similarity	0.8073	NPC267885
Intermediate Similarity	0.8066	NPC281049
Intermediate Similarity	0.8021	NPC149155
Intermediate Similarity	0.8021	NPC110500
Intermediate Similarity	0.8021	NPC203468
Intermediate Similarity	0.801	NPC473376
Intermediate Similarity	0.799	NPC126709
Intermediate Similarity	0.799	NPC248041
Intermediate Similarity	0.799	NPC283219
Intermediate Similarity	0.7972	NPC319232
Intermediate Similarity	0.7972	NPC24370
Intermediate Similarity	0.7969	NPC314603
Intermediate Similarity	0.7963	NPC64216
Intermediate Similarity	0.7953	NPC473317
Intermediate Similarity	0.7947	NPC160105
Intermediate Similarity	0.7926	NPC125597
Intermediate Similarity	0.7925	NPC313640
Intermediate Similarity	0.7906	NPC78020
Intermediate Similarity	0.7873	NPC89987
Intermediate Similarity	0.7857	NPC300688
Intermediate Similarity	0.7857	NPC162860
Intermediate Similarity	0.7846	NPC14113
Intermediate Similarity	0.7846	NPC145885
Intermediate Similarity	0.7846	NPC84827
Intermediate Similarity	0.783	NPC6865
Intermediate Similarity	0.783	NPC153980
Intermediate Similarity	0.7816	NPC313985
Intermediate Similarity	0.7816	NPC195461
Intermediate Similarity	0.7816	NPC81654
Intermediate Similarity	0.7816	NPC79129
Intermediate Similarity	0.7816	NPC49196
Intermediate Similarity	0.7816	NPC249150
Intermediate Similarity	0.7812	NPC63751
Intermediate Similarity	0.7804	NPC471192
Intermediate Similarity	0.7783	NPC320968
Intermediate Similarity	0.7783	NPC72956
Intermediate Similarity	0.7778	NPC475506
Intermediate Similarity	0.7767	NPC293917
Intermediate Similarity	0.7762	NPC54420
Intermediate Similarity	0.776	NPC474561
Intermediate Similarity	0.776	NPC49954
Intermediate Similarity	0.7758	NPC323752
Intermediate Similarity	0.775	NPC315555
Intermediate Similarity	0.775	NPC94752
Intermediate Similarity	0.7749	NPC311276
Intermediate Similarity	0.774	NPC155143
Intermediate Similarity	0.7731	NPC477714
Intermediate Similarity	0.7718	NPC50503
Intermediate Similarity	0.7716	NPC55772
Intermediate Similarity	0.771	NPC229348
Intermediate Similarity	0.7685	NPC477715
Intermediate Similarity	0.7682	NPC235885
Intermediate Similarity	0.7673	NPC213629
Intermediate Similarity	0.7665	NPC151939
Intermediate Similarity	0.7665	NPC59269
Intermediate Similarity	0.7664	NPC471193
Intermediate Similarity	0.7664	NPC471194
Intermediate Similarity	0.7664	NPC207020
Intermediate Similarity	0.7658	NPC191382
Intermediate Similarity	0.7658	NPC56109
Intermediate Similarity	0.7653	NPC469938
Intermediate Similarity	0.7647	NPC472762
Intermediate Similarity	0.7639	NPC203614
Intermediate Similarity	0.7639	NPC204491
Intermediate Similarity	0.7638	NPC71037
Intermediate Similarity	0.7635	NPC95783
Intermediate Similarity	0.7633	NPC473640
Intermediate Similarity	0.7629	NPC201700
Intermediate Similarity	0.7621	NPC11445
Intermediate Similarity	0.7612	NPC280290
Intermediate Similarity	0.7607	NPC314882
Intermediate Similarity	0.7606	NPC223791
Intermediate Similarity	0.7606	NPC107077
Intermediate Similarity	0.7604	NPC282231
Intermediate Similarity	0.7596	NPC100321
Intermediate Similarity	0.7594	NPC477065
Intermediate Similarity	0.7585	NPC227582
Intermediate Similarity	0.7577	NPC54988
Intermediate Similarity	0.7576	NPC111275
Intermediate Similarity	0.7573	NPC85066
Intermediate Similarity	0.7573	NPC195239
Intermediate Similarity	0.7573	NPC181502
Intermediate Similarity	0.7573	NPC157828
Intermediate Similarity	0.757	NPC234999
Intermediate Similarity	0.7565	NPC194640
Intermediate Similarity	0.756	NPC252338
Intermediate Similarity	0.7559	NPC258062
Intermediate Similarity	0.7559	NPC127677
Intermediate Similarity	0.7558	NPC74969
Intermediate Similarity	0.7553	NPC478006
Intermediate Similarity	0.7552	NPC279918
Intermediate Similarity	0.7549	NPC329858
Intermediate Similarity	0.7548	NPC171317
Intermediate Similarity	0.7548	NPC52557
Intermediate Similarity	0.7545	NPC326363
Intermediate Similarity	0.7545	NPC2395
Intermediate Similarity	0.7539	NPC469762
Intermediate Similarity	0.7536	NPC98715
Intermediate Similarity	0.7526	NPC211572
Intermediate Similarity	0.7526	NPC80597
Intermediate Similarity	0.7526	NPC75540
Intermediate Similarity	0.7526	NPC212376
Intermediate Similarity	0.7526	NPC70922
Intermediate Similarity	0.7525	NPC163421
Intermediate Similarity	0.7525	NPC188387
Intermediate Similarity	0.7524	NPC300183
Intermediate Similarity	0.7523	NPC271862
Intermediate Similarity	0.7522	NPC70155
Intermediate Similarity	0.7512	NPC46225
Intermediate Similarity	0.7512	NPC469358
Intermediate Similarity	0.7512	NPC473763
Intermediate Similarity	0.7512	NPC117244
Intermediate Similarity	0.7512	NPC225821
Intermediate Similarity	0.7512	NPC74413
Intermediate Similarity	0.751	NPC315467
Intermediate Similarity	0.75	NPC475778
Intermediate Similarity	0.75	NPC262898
Intermediate Similarity	0.75	NPC151976
Intermediate Similarity	0.75	NPC175474
Intermediate Similarity	0.75	NPC87856
Intermediate Similarity	0.7488	NPC62749
Intermediate Similarity	0.7487	NPC469785
Intermediate Similarity	0.7479	NPC478009
Intermediate Similarity	0.7479	NPC478010
Intermediate Similarity	0.7477	NPC132211
Intermediate Similarity	0.7477	NPC266192
Intermediate Similarity	0.7475	NPC228835
Intermediate Similarity	0.7474	NPC469760
Intermediate Similarity	0.7474	NPC469786
Intermediate Similarity	0.7474	NPC25008
Intermediate Similarity	0.7474	NPC73952
Intermediate Similarity	0.7474	NPC40779
Intermediate Similarity	0.7474	NPC259644
Intermediate Similarity	0.7474	NPC469765
Intermediate Similarity	0.7474	NPC469763
Intermediate Similarity	0.7467	NPC478029
Intermediate Similarity	0.7465	NPC267965
Intermediate Similarity	0.7463	NPC314333
Intermediate Similarity	0.7463	NPC233936
Intermediate Similarity	0.7456	NPC478028
Intermediate Similarity	0.7452	NPC179701
Intermediate Similarity	0.745	NPC219336
Intermediate Similarity	0.744	NPC267343
Intermediate Similarity	0.7432	NPC155444
Intermediate Similarity	0.7422	NPC33949
Intermediate Similarity	0.7419	NPC31385
Intermediate Similarity	0.7419	NPC75726
Intermediate Similarity	0.7419	NPC110602
Intermediate Similarity	0.7413	NPC469896
Intermediate Similarity	0.7412	NPC325976
Intermediate Similarity	0.7411	NPC267926
Intermediate Similarity	0.7406	NPC260900
Intermediate Similarity	0.7402	NPC474707
Intermediate Similarity	0.74	NPC15573
Intermediate Similarity	0.74	NPC68354
Intermediate Similarity	0.74	NPC217372
Intermediate Similarity	0.74	NPC183662
Intermediate Similarity	0.7399	NPC147446
Intermediate Similarity	0.7395	NPC314957
Intermediate Similarity	0.7391	NPC47190
Intermediate Similarity	0.7385	NPC234078
Intermediate Similarity	0.7385	NPC221100
Intermediate Similarity	0.7378	NPC57690
Intermediate Similarity	0.7366	NPC141428
Intermediate Similarity	0.7366	NPC17059
Intermediate Similarity	0.7366	NPC317030
Intermediate Similarity	0.7356	NPC474177
Intermediate Similarity	0.734	NPC163055
Intermediate Similarity	0.7333	NPC272483
Intermediate Similarity	0.733	NPC173028
Intermediate Similarity	0.733	NPC65215
Intermediate Similarity	0.7324	NPC474116
Intermediate Similarity	0.7313	NPC248454
Intermediate Similarity	0.7311	NPC45459
Intermediate Similarity	0.7311	NPC470497
Intermediate Similarity	0.7311	NPC315491
Intermediate Similarity	0.7308	NPC477167
Intermediate Similarity	0.7308	NPC473342
Intermediate Similarity	0.7304	NPC165495
Intermediate Similarity	0.7302	NPC18661
Intermediate Similarity	0.7301	NPC34580
Intermediate Similarity	0.7301	NPC476491
Intermediate Similarity	0.7301	NPC261251
Intermediate Similarity	0.7301	NPC118559
Intermediate Similarity	0.7301	NPC304307
Intermediate Similarity	0.7301	NPC124920
Intermediate Similarity	0.73	NPC275305
Intermediate Similarity	0.73	NPC189812
Intermediate Similarity	0.73	NPC37423
Intermediate Similarity	0.73	NPC329688

Drug Structure

NPD8112 OpenBabel08211713002D 55 60 0 0 1 0 0 0 0 0999 V2000 4.9666 -3.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4666 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 3.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4666 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 4.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 -0.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9666 -1.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 0.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 3.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9666 -1.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 5.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 -1.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 -2.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1315 -2.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3994 -2.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3850 -2.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8344 -1.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0334 -0.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0334 3.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 5.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4666 -2.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2655 -2.5349 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8920 -2.3279 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.1315 -1.0349 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3994 -1.0349 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5334 4.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 0.7331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5389 4.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4666 -2.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 5.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2655 -0.5349 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8670 -2.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 -3.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 -1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4666 -2.7310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 5.7798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 -3.0035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9666 -3.5971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 -2.5029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 -0.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0334 -1.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 -1.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 -4.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7341 -1.0012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3015 6.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4666 -4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 -2.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 -1.0012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 -5.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 9 23 2 0 0 0 0 11 30 2 0 0 0 0 12 31 2 0 0 0 0 13 32 2 0 0 0 0 14 39 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 24 1 0 0 0 0 16 26 1 0 0 0 0 17 24 1 0 0 0 0 17 27 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 25 1 0 0 0 0 19 27 1 0 0 0 0 20 29 1 0 0 0 0 20 33 1 0 0 0 0 21 28 1 0 0 0 0 21 38 1 0 0 0 0 22 28 2 0 0 0 0 22 40 1 0 0 0 0 23 31 1 0 0 0 0 26 34 1 0 0 0 0 27 34 1 0 0 0 0 28 30 1 0 0 0 0 29 10 1 6 0 0 0 29 41 1 0 0 0 0 30 32 1 0 0 0 0 31 42 1 0 0 0 0 32 40 1 0 0 0 0 33 44 2 0 0 0 0 33 45 1 0 0 0 0 34 49 1 0 0 0 0 35 38 1 0 0 0 0 35 41 2 3 0 0 0 35 46 1 0 0 0 0 36 39 2 3 0 0 0 36 42 1 0 0 0 0 36 47 1 0 0 0 0 37 43 2 3 0 0 0 37 48 1 0 0 0 0 37 49 1 0 0 0 0 38 2 1 1 0 0 0 38 43 1 0 0 0 0 40 50 1 0 0 0 0 42 51 1 0 0 0 0 45 52 1 0 0 0 0 46 53 1 0 0 0 0 47 54 1 0 0 0 0 48 55 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000091
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44269000
ChEBI
CAS Number

Drug Properties

Molecular Weight	671.37
ALogP	-1.3964
MLogP	4.43
XLogP	8.505
HDA	11
HBD	6
Rotatable Bonds	22
TPSA	172.12
RO5 Violation	4