NPASS drugs

Drug Information

Drug ID:	NPD8406
Drug Name:
Molecular Formula:	C44H56N8O9
Canonical SMILES:	OC(=O)C[C@@H](C(=O)N([C@H](C(=N)O)Cc1ccccc1)C)N=C([C@@H](N=C([C@H](Cc1c[nH]c2c1cccc2)N=C(OC(C)(C)C)O)O)CCCCN=C(Nc1ccccc1C)O)O
Standard InCHI:	InChI=1S/C44H56N8O9/c1-27-15-9-11-19-31(27)50-42(59)46-22-14-13-21-33(39(56)49-35(25-37(53)54)41(58)52(5)36(38(45)55)23-28-16-7-6-8-17-28)48-40(57)34(51-43(60)61-44(2,3)4)24-29-26-47-32-20-12-10-18-30(29)32/h6-12,15-20,26,33-36,47H,13-14,21-25H2,1-5H3,(H2,45,55)(H,48,57)(H,49,56)(H,51,60)(H,53,54)(H2,46,50,59)/t33-,34-,35-,36-/m0/s1
Standard InCHIKey:	KNHCBYMGWWTGSO-ZYADHFCISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8406

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	278
0.1-0.2	1529
0.2-0.3	11148
0.3-0.4	12984
0.4-0.5	1883
0.5-0.6	1689
0.6-0.7	1077
0.7-0.8	269
0.8-0.85	30
0.85-0.9	3
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	0.8776	NPC293917
High Similarity	0.8627	NPC75634
High Similarity	0.8571	NPC64216
Intermediate Similarity	0.8454	NPC478157
Intermediate Similarity	0.8421	NPC281049
Intermediate Similarity	0.839	NPC478158
Intermediate Similarity	0.8374	NPC473376
Intermediate Similarity	0.8317	NPC475506
Intermediate Similarity	0.8316	NPC213629
Intermediate Similarity	0.8309	NPC320968
Intermediate Similarity	0.8308	NPC94752
Intermediate Similarity	0.8295	NPC89987
Intermediate Similarity	0.8276	NPC155143
Intermediate Similarity	0.8276	NPC476874
Intermediate Similarity	0.8269	NPC110602
Intermediate Similarity	0.8269	NPC31385
Intermediate Similarity	0.8269	NPC75726
Intermediate Similarity	0.8259	NPC473640
Intermediate Similarity	0.823	NPC54744
Intermediate Similarity	0.8218	NPC100321
Intermediate Similarity	0.8214	NPC235684
Intermediate Similarity	0.8186	NPC193761
Intermediate Similarity	0.8168	NPC171317
Intermediate Similarity	0.8125	NPC162860
Intermediate Similarity	0.8116	NPC54420
Intermediate Similarity	0.8116	NPC323927
Intermediate Similarity	0.8095	NPC153980
Intermediate Similarity	0.8095	NPC6865
Intermediate Similarity	0.8048	NPC72956
Intermediate Similarity	0.8038	NPC107077
Intermediate Similarity	0.8038	NPC223791
Intermediate Similarity	0.8009	NPC471194
Intermediate Similarity	0.8009	NPC471193
Intermediate Similarity	0.7991	NPC477714
Intermediate Similarity	0.7982	NPC24370
Intermediate Similarity	0.7982	NPC319232
Intermediate Similarity	0.7955	NPC326363
Intermediate Similarity	0.795	NPC321708
Intermediate Similarity	0.7946	NPC478029
Intermediate Similarity	0.7944	NPC477715
Intermediate Similarity	0.794	NPC478006
Intermediate Similarity	0.7937	NPC478028
Intermediate Similarity	0.7922	NPC314882
Intermediate Similarity	0.7897	NPC471192
Intermediate Similarity	0.7887	NPC314603
Intermediate Similarity	0.7873	NPC69843
Intermediate Similarity	0.7846	NPC469938
Intermediate Similarity	0.7839	NPC165495
Intermediate Similarity	0.7839	NPC228835
Intermediate Similarity	0.7817	NPC126709
Intermediate Similarity	0.7817	NPC248041
Intermediate Similarity	0.7817	NPC283219
Intermediate Similarity	0.7812	NPC325976
Intermediate Similarity	0.7811	NPC17059
Intermediate Similarity	0.7806	NPC267885
Intermediate Similarity	0.7802	NPC153400
Intermediate Similarity	0.7783	NPC117244
Intermediate Similarity	0.7783	NPC473763
Intermediate Similarity	0.7772	NPC160105
Intermediate Similarity	0.7768	NPC323752
Intermediate Similarity	0.7766	NPC84827
Intermediate Similarity	0.7766	NPC14113
Intermediate Similarity	0.7766	NPC145885
Intermediate Similarity	0.7763	NPC155444
Intermediate Similarity	0.7755	NPC110500
Intermediate Similarity	0.7755	NPC203468
Intermediate Similarity	0.7755	NPC149155
Intermediate Similarity	0.7748	NPC56109
Intermediate Similarity	0.7748	NPC191382
Intermediate Similarity	0.774	NPC470497
Intermediate Similarity	0.7732	NPC63751
Intermediate Similarity	0.7729	NPC470499
Intermediate Similarity	0.7727	NPC11126
Intermediate Similarity	0.7717	NPC473317
Intermediate Similarity	0.7708	NPC478010
Intermediate Similarity	0.7708	NPC478009
Intermediate Similarity	0.7692	NPC125597
Intermediate Similarity	0.7677	NPC59269
Intermediate Similarity	0.7665	NPC28945
Intermediate Similarity	0.7625	NPC263117
Intermediate Similarity	0.7625	NPC314056
Intermediate Similarity	0.7625	NPC125181
Intermediate Similarity	0.7625	NPC242872
Intermediate Similarity	0.7624	NPC15102
Intermediate Similarity	0.7623	NPC476491
Intermediate Similarity	0.7593	NPC315467
Intermediate Similarity	0.759	NPC474561
Intermediate Similarity	0.759	NPC49954
Intermediate Similarity	0.7551	NPC78020
Intermediate Similarity	0.755	NPC213468
Intermediate Similarity	0.7531	NPC478013
Intermediate Similarity	0.7526	NPC282231
Intermediate Similarity	0.7524	NPC243716
Intermediate Similarity	0.75	NPC62749
Intermediate Similarity	0.75	NPC477109
Intermediate Similarity	0.75	NPC477108
Intermediate Similarity	0.75	NPC477107
Intermediate Similarity	0.7477	NPC471191
Intermediate Similarity	0.7474	NPC279918
Intermediate Similarity	0.7463	NPC55772
Intermediate Similarity	0.7463	NPC219336
Intermediate Similarity	0.7457	NPC17487
Intermediate Similarity	0.7457	NPC201831
Intermediate Similarity	0.7448	NPC75540
Intermediate Similarity	0.7448	NPC212376
Intermediate Similarity	0.7448	NPC211572
Intermediate Similarity	0.7448	NPC80597
Intermediate Similarity	0.7448	NPC70922
Intermediate Similarity	0.7443	NPC313640
Intermediate Similarity	0.7435	NPC285343
Intermediate Similarity	0.7429	NPC262898
Intermediate Similarity	0.7429	NPC227582
Intermediate Similarity	0.7426	NPC91179
Intermediate Similarity	0.7413	NPC183662
Intermediate Similarity	0.7413	NPC217372
Intermediate Similarity	0.7413	NPC111275
Intermediate Similarity	0.7413	NPC15573
Intermediate Similarity	0.7409	NPC478012
Intermediate Similarity	0.7409	NPC321939
Intermediate Similarity	0.7409	NPC478011
Intermediate Similarity	0.7406	NPC252338
Intermediate Similarity	0.7398	NPC311276
Intermediate Similarity	0.7398	NPC194640
Intermediate Similarity	0.7397	NPC229348
Intermediate Similarity	0.7396	NPC73952
Intermediate Similarity	0.7396	NPC469760
Intermediate Similarity	0.7396	NPC259644
Intermediate Similarity	0.7396	NPC469765
Intermediate Similarity	0.7396	NPC469786
Intermediate Similarity	0.7396	NPC25008
Intermediate Similarity	0.7396	NPC469763
Intermediate Similarity	0.7389	NPC71037
Intermediate Similarity	0.7381	NPC179701
Intermediate Similarity	0.7379	NPC314176
Intermediate Similarity	0.7368	NPC475969
Intermediate Similarity	0.7368	NPC475859
Intermediate Similarity	0.7368	NPC474877
Intermediate Similarity	0.7366	NPC99939
Intermediate Similarity	0.7366	NPC280290
Intermediate Similarity	0.7366	NPC308931
Intermediate Similarity	0.7352	NPC207020
Intermediate Similarity	0.7352	NPC477633
Intermediate Similarity	0.7342	NPC477635
Intermediate Similarity	0.7342	NPC477630
Intermediate Similarity	0.734	NPC16659
Intermediate Similarity	0.734	NPC469896
Intermediate Similarity	0.7336	NPC63031
Intermediate Similarity	0.7325	NPC470730
Intermediate Similarity	0.7325	NPC477176
Intermediate Similarity	0.7325	NPC477175
Intermediate Similarity	0.7325	NPC470729
Intermediate Similarity	0.7323	NPC54988
Intermediate Similarity	0.7313	NPC34580
Intermediate Similarity	0.7313	NPC261251
Intermediate Similarity	0.7313	NPC118559
Intermediate Similarity	0.7313	NPC304307
Intermediate Similarity	0.7313	NPC124920
Intermediate Similarity	0.7311	NPC265576
Intermediate Similarity	0.7306	NPC54981
Intermediate Similarity	0.7304	NPC63279
Intermediate Similarity	0.7304	NPC233936
Intermediate Similarity	0.7304	NPC220852
Intermediate Similarity	0.7299	NPC11445
Intermediate Similarity	0.7293	NPC477177
Intermediate Similarity	0.7291	NPC265710
Intermediate Similarity	0.7282	NPC469762
Intermediate Similarity	0.7281	NPC100547
Intermediate Similarity	0.7277	NPC74413
Intermediate Similarity	0.7273	NPC297642
Intermediate Similarity	0.7269	NPC214142
Intermediate Similarity	0.7268	NPC469358
Intermediate Similarity	0.7265	NPC473310
Intermediate Similarity	0.7265	NPC475736
Intermediate Similarity	0.7264	NPC156704
Intermediate Similarity	0.7261	NPC165743
Intermediate Similarity	0.7256	NPC476073
Intermediate Similarity	0.7251	NPC157828
Intermediate Similarity	0.7251	NPC294693
Intermediate Similarity	0.7251	NPC195239
Intermediate Similarity	0.7249	NPC95240
Intermediate Similarity	0.7249	NPC223409
Intermediate Similarity	0.7249	NPC322135
Intermediate Similarity	0.7248	NPC314957
Intermediate Similarity	0.7246	NPC315555
Intermediate Similarity	0.7244	NPC474896
Intermediate Similarity	0.7241	NPC248454
Intermediate Similarity	0.7238	NPC477167
Intermediate Similarity	0.7238	NPC473342
Intermediate Similarity	0.7231	NPC469785
Intermediate Similarity	0.723	NPC131887
Intermediate Similarity	0.7229	NPC284888
Intermediate Similarity	0.7225	NPC95783
Intermediate Similarity	0.7222	NPC40779
Intermediate Similarity	0.722	NPC477114
Intermediate Similarity	0.7217	NPC14288
Intermediate Similarity	0.7212	NPC31097
Intermediate Similarity	0.7209	NPC300183
Intermediate Similarity	0.72	NPC201700
Intermediate Similarity	0.72	NPC272174
Intermediate Similarity	0.7198	NPC163421

Drug Structure

NPD8406 OpenBabel08211713022D 70 73 0 0 1 0 0 0 0 0999 V2000 9.0263 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 6.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 6.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -3.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 -5.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 -6.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 -4.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2942 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9563 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6473 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1603 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -5.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 -4.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -4.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1603 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -4.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 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 7.2942 1.0388 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 2.0981 1.0388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3660 3.0388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2321 -1.4612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9641 -3.4612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5000 -1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -2.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 -3.4612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 0.0388 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 1.2321 1.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -0.4612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2942 0.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 4.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -2.9612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -1.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -1.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 3.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -1.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 -1.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 4.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 5.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 -2.9612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1603 -0.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -1.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 -1.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 0.0388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 4.0388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2942 -1.9612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 4.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 44 1 0 0 0 0 3 44 1 0 0 0 0 4 44 1 0 0 0 0 5 52 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 27 2 0 0 0 0 16 28 2 0 0 0 0 17 28 1 0 0 0 0 18 30 2 0 0 0 0 19 31 2 0 0 0 0 20 32 2 0 0 0 0 22 46 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 37 1 0 0 0 0 26 29 2 0 0 0 0 26 47 1 0 0 0 0 27 31 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 31 50 1 0 0 0 0 32 47 1 0 0 0 0 33 21 1 1 0 0 0 33 39 1 0 0 0 0 33 48 1 0 0 0 0 34 24 1 6 0 0 0 34 40 1 0 0 0 0 34 51 1 0 0 0 0 35 25 1 6 0 0 0 35 41 1 0 0 0 0 35 49 1 0 0 0 0 36 23 1 6 0 0 0 36 38 1 0 0 0 0 36 52 1 0 0 0 0 37 53 2 0 0 0 0 37 54 1 0 0 0 0 38 45 2 0 0 0 0 38 55 1 0 0 0 0 39 49 2 3 0 0 0 39 56 1 0 0 0 0 40 48 2 3 0 0 0 40 57 1 0 0 0 0 41 52 1 0 0 0 0 41 58 2 0 0 0 0 42 46 2 3 0 0 0 42 50 1 0 0 0 0 42 59 1 0 0 0 0 43 51 2 3 0 0 0 43 60 1 0 0 0 0 43 61 1 0 0 0 0 44 61 1 0 0 0 0 45 62 1 0 0 0 0 47 63 1 0 0 0 0 50 64 1 0 0 0 0 54 65 1 0 0 0 0 55 66 1 0 0 0 0 56 67 1 0 0 0 0 57 68 1 0 0 0 0 59 69 1 0 0 0 0 60 70 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007625
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	121964
ChEBI
CAS Number

Drug Properties

Molecular Weight	840.42
ALogP	-0.9126
MLogP	4.43
XLogP	8.643
HDA	17
HBD	9
Rotatable Bonds	35
TPSA	269.1
RO5 Violation	4