NPASS drugs

Drug Information

Drug ID:	NPD7470
Drug Name:	POL-443
Molecular Formula:	C30H36N4O6
Canonical SMILES:	CC(C[C@@H](C(=N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)O)N=C([C@@H]1CCCN1C(=O)OCc1ccccc1)O)C
Standard InCHI:	InChI=1S/C30H36N4O6/c1-19(2)15-24(27(35)33-25(29(37)38)16-21-17-31-23-12-7-6-11-22(21)23)32-28(36)26-13-8-14-34(26)30(39)40-18-20-9-4-3-5-10-20/h3-7,9-12,17,19,24-26,31H,8,13-16,18H2,1-2H3,(H,32,36)(H,33,35)(H,37,38)/t24-,25-,26-/m0/s1
Standard InCHIKey:	LCCDOHWSIHXCRI-GSDHBNRESA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7470

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	241
0.1-0.2	1247
0.2-0.3	7011
0.3-0.4	13811
0.4-0.5	4998
0.5-0.6	1581
0.6-0.7	1346
0.7-0.8	586
0.8-0.85	56
0.85-0.9	13
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	0.898	NPC478158
High Similarity	0.8945	NPC478157
High Similarity	0.873	NPC321708
High Similarity	0.8687	NPC54420
High Similarity	0.868	NPC473376
High Similarity	0.8657	NPC75634
High Similarity	0.8632	NPC213629
High Similarity	0.8614	NPC54744
High Similarity	0.8606	NPC24370
High Similarity	0.8606	NPC319232
High Similarity	0.86	NPC162860
High Similarity	0.8529	NPC36405
High Similarity	0.852	NPC293917
Intermediate Similarity	0.8469	NPC171317
Intermediate Similarity	0.8447	NPC281049
Intermediate Similarity	0.8429	NPC235684
Intermediate Similarity	0.8429	NPC94752
Intermediate Similarity	0.8404	NPC248041
Intermediate Similarity	0.8404	NPC283219
Intermediate Similarity	0.8404	NPC126709
Intermediate Similarity	0.8396	NPC267885
Intermediate Similarity	0.8392	NPC193761
Intermediate Similarity	0.8392	NPC476874
Intermediate Similarity	0.8385	NPC17059
Intermediate Similarity	0.8376	NPC473640
Intermediate Similarity	0.8364	NPC323752
Intermediate Similarity	0.8351	NPC14113
Intermediate Similarity	0.8351	NPC145885
Intermediate Similarity	0.8351	NPC84827
Intermediate Similarity	0.8342	NPC110500
Intermediate Similarity	0.8342	NPC203468
Intermediate Similarity	0.8342	NPC149155
Intermediate Similarity	0.8342	NPC475506
Intermediate Similarity	0.8333	NPC82370
Intermediate Similarity	0.8333	NPC100321
Intermediate Similarity	0.83	NPC155143
Intermediate Similarity	0.8229	NPC228835
Intermediate Similarity	0.8224	NPC326363
Intermediate Similarity	0.8191	NPC67288
Intermediate Similarity	0.8152	NPC473317
Intermediate Similarity	0.8148	NPC89987
Intermediate Similarity	0.8146	NPC107077
Intermediate Similarity	0.8146	NPC223791
Intermediate Similarity	0.8128	NPC78020
Intermediate Similarity	0.8122	NPC125597
Intermediate Similarity	0.8115	NPC213468
Intermediate Similarity	0.8095	NPC477714
Intermediate Similarity	0.8088	NPC277350
Intermediate Similarity	0.8082	NPC15801
Intermediate Similarity	0.8077	NPC229348
Intermediate Similarity	0.8075	NPC160105
Intermediate Similarity	0.8073	NPC325976
Intermediate Similarity	0.8069	NPC300183
Intermediate Similarity	0.8068	NPC320968
Intermediate Similarity	0.8029	NPC207020
Intermediate Similarity	0.8029	NPC31385
Intermediate Similarity	0.8029	NPC110602
Intermediate Similarity	0.8029	NPC118940
Intermediate Similarity	0.8029	NPC75726
Intermediate Similarity	0.8028	NPC220852
Intermediate Similarity	0.8021	NPC11126
Intermediate Similarity	0.802	NPC315491
Intermediate Similarity	0.802	NPC45459
Intermediate Similarity	0.8018	NPC314882
Intermediate Similarity	0.8018	NPC267853
Intermediate Similarity	0.8018	NPC315062
Intermediate Similarity	0.801	NPC131887
Intermediate Similarity	0.8	NPC280290
Intermediate Similarity	0.8	NPC28945
Intermediate Similarity	0.7991	NPC316411
Intermediate Similarity	0.7982	NPC244897
Intermediate Similarity	0.798	NPC473763
Intermediate Similarity	0.798	NPC117244
Intermediate Similarity	0.7979	NPC91179
Intermediate Similarity	0.7969	NPC111275
Intermediate Similarity	0.7969	NPC59269
Intermediate Similarity	0.7963	NPC192712
Intermediate Similarity	0.7962	NPC472285
Intermediate Similarity	0.7962	NPC477715
Intermediate Similarity	0.796	NPC262898
Intermediate Similarity	0.796	NPC227582
Intermediate Similarity	0.7959	NPC315555
Intermediate Similarity	0.7958	NPC469938
Intermediate Similarity	0.7938	NPC71037
Intermediate Similarity	0.7926	NPC33949
Intermediate Similarity	0.7925	NPC303658
Intermediate Similarity	0.7919	NPC285343
Intermediate Similarity	0.791	NPC179701
Intermediate Similarity	0.7907	NPC64216
Intermediate Similarity	0.7906	NPC314603
Intermediate Similarity	0.7889	NPC138370
Intermediate Similarity	0.7884	NPC474561
Intermediate Similarity	0.7884	NPC49954
Intermediate Similarity	0.7882	NPC74413
Intermediate Similarity	0.788	NPC261251
Intermediate Similarity	0.788	NPC118559
Intermediate Similarity	0.788	NPC304307
Intermediate Similarity	0.788	NPC34580
Intermediate Similarity	0.788	NPC124920
Intermediate Similarity	0.7879	NPC478006
Intermediate Similarity	0.7867	NPC313640
Intermediate Similarity	0.7854	NPC476073
Intermediate Similarity	0.785	NPC55493
Intermediate Similarity	0.7847	NPC123839
Intermediate Similarity	0.7844	NPC100547
Intermediate Similarity	0.7844	NPC191382
Intermediate Similarity	0.7844	NPC56109
Intermediate Similarity	0.7843	NPC252338
Intermediate Similarity	0.7843	NPC214428
Intermediate Similarity	0.7842	NPC63751
Intermediate Similarity	0.7837	NPC314957
Intermediate Similarity	0.7837	NPC266249
Intermediate Similarity	0.7835	NPC219336
Intermediate Similarity	0.7835	NPC55772
Intermediate Similarity	0.7834	NPC472762
Intermediate Similarity	0.7834	NPC214142
Intermediate Similarity	0.7824	NPC229893
Intermediate Similarity	0.7817	NPC15102
Intermediate Similarity	0.7808	NPC223409
Intermediate Similarity	0.7808	NPC95240
Intermediate Similarity	0.7808	NPC322135
Intermediate Similarity	0.7803	NPC478029
Intermediate Similarity	0.7798	NPC476491
Intermediate Similarity	0.7795	NPC469896
Intermediate Similarity	0.7794	NPC241024
Intermediate Similarity	0.7793	NPC478028
Intermediate Similarity	0.7788	NPC235885
Intermediate Similarity	0.7788	NPC323927
Intermediate Similarity	0.7784	NPC217372
Intermediate Similarity	0.7784	NPC15573
Intermediate Similarity	0.7784	NPC183662
Intermediate Similarity	0.7783	NPC477979
Intermediate Similarity	0.7778	NPC155444
Intermediate Similarity	0.7778	NPC311276
Intermediate Similarity	0.7773	NPC474877
Intermediate Similarity	0.7773	NPC475969
Intermediate Similarity	0.7773	NPC475859
Intermediate Similarity	0.7773	NPC14288
Intermediate Similarity	0.7767	NPC260900
Intermediate Similarity	0.7766	NPC165495
Intermediate Similarity	0.7756	NPC470497
Intermediate Similarity	0.7755	NPC233936
Intermediate Similarity	0.7754	NPC315467
Intermediate Similarity	0.775	NPC83111
Intermediate Similarity	0.7745	NPC470499
Intermediate Similarity	0.7738	NPC321592
Intermediate Similarity	0.7738	NPC54803
Intermediate Similarity	0.7731	NPC2395
Intermediate Similarity	0.7727	NPC470729
Intermediate Similarity	0.7727	NPC470730
Intermediate Similarity	0.7727	NPC477175
Intermediate Similarity	0.7727	NPC477176
Intermediate Similarity	0.7725	NPC282231
Intermediate Similarity	0.7712	NPC314056
Intermediate Similarity	0.7703	NPC284888
Intermediate Similarity	0.7703	NPC88008
Intermediate Similarity	0.7703	NPC323198
Intermediate Similarity	0.7703	NPC63279
Intermediate Similarity	0.77	NPC102338
Intermediate Similarity	0.77	NPC196251
Intermediate Similarity	0.77	NPC63199
Intermediate Similarity	0.77	NPC474412
Intermediate Similarity	0.77	NPC175474
Intermediate Similarity	0.77	NPC111602
Intermediate Similarity	0.7696	NPC54988
Intermediate Similarity	0.7696	NPC156704
Intermediate Similarity	0.7692	NPC477177
Intermediate Similarity	0.7689	NPC153980
Intermediate Similarity	0.7689	NPC6865
Intermediate Similarity	0.7688	NPC160381
Intermediate Similarity	0.7688	NPC62749
Intermediate Similarity	0.7685	NPC294693
Intermediate Similarity	0.7682	NPC194740
Intermediate Similarity	0.7679	NPC184225
Intermediate Similarity	0.7679	NPC104712
Intermediate Similarity	0.7677	NPC284678
Intermediate Similarity	0.7672	NPC279918
Intermediate Similarity	0.767	NPC213308
Intermediate Similarity	0.7668	NPC297642
Intermediate Similarity	0.7668	NPC245055
Intermediate Similarity	0.7668	NPC33064
Intermediate Similarity	0.7667	NPC258062
Intermediate Similarity	0.7667	NPC127677
Intermediate Similarity	0.7664	NPC74969
Intermediate Similarity	0.7664	NPC471192
Intermediate Similarity	0.7662	NPC153400
Intermediate Similarity	0.7662	NPC329858
Intermediate Similarity	0.766	NPC469762
Intermediate Similarity	0.7658	NPC63031
Intermediate Similarity	0.7658	NPC165743
Intermediate Similarity	0.7656	NPC201700
Intermediate Similarity	0.765	NPC60621
Intermediate Similarity	0.765	NPC278434
Intermediate Similarity	0.7647	NPC478010
Intermediate Similarity	0.7647	NPC478009
Intermediate Similarity	0.7644	NPC98715
Intermediate Similarity	0.7642	NPC72956
Intermediate Similarity	0.7638	NPC99939
Intermediate Similarity	0.7638	NPC308931
Intermediate Similarity	0.7633	NPC471944

Drug Structure

NPD7470 OpenBabel08211712022D 44 47 0 0 1 0 0 0 0 0999 V2000 1.6264 4.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 5.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5302 1.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3962 2.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6641 2.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3962 3.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 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 0.3393 3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9428 3.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3277 4.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6483 4.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 3.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6641 3.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5302 3.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 2.9190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2737 4.2859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9865 3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 5.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3222 4.5597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 1.9680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 4.0780 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 2.6557 2.3838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 2.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 5.9801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 5.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9914 5.3029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 1.4328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 2.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8699 6.3959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 11 22 2 0 0 0 0 12 23 2 0 0 0 0 13 26 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 31 1 0 0 0 0 24 15 1 1 0 0 0 24 27 1 0 0 0 0 24 32 1 0 0 0 0 25 16 1 6 0 0 0 25 29 1 0 0 0 0 25 33 1 0 0 0 0 26 28 1 1 0 0 0 26 34 1 0 0 0 0 27 33 2 3 0 0 0 27 35 1 0 0 0 0 28 32 2 3 0 0 0 28 36 1 0 0 0 0 29 37 2 0 0 0 0 29 38 1 0 0 0 0 30 34 1 0 0 0 0 30 39 2 0 0 0 0 30 40 1 0 0 0 0 31 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 38 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013108
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	548.26
ALogP	-1.0406
MLogP	3.66
XLogP	5.977
HDA	10
HBD	4
Rotatable Bonds	18
TPSA	147.81
RO5 Violation	2