NPASS drugs

Drug Information

Drug ID:	NPD7818
Drug Name:
Molecular Formula:	C33H44N6O5
Canonical SMILES:	CC(C[C@@H](C(=N[C@@H](C(=N[C@@H](C(=O)O)Cc1ccccn1)O)Cc1cn(c2c1cccc2)C)O)N=C(N1CCCCCC1)O)C
Standard InCHI:	InChI=1S/C33H44N6O5/c1-22(2)18-26(37-33(44)39-16-10-4-5-11-17-39)30(40)35-27(19-23-21-38(3)29-14-7-6-13-25(23)29)31(41)36-28(32(42)43)20-24-12-8-9-15-34-24/h6-9,12-15,21-22,26-28H,4-5,10-11,16-20H2,1-3H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t26-,27+,28+/m0/s1
Standard InCHIKey:	LIOKMIQQPDDTNO-UPRLRBBYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7818

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	245
0.1-0.2	1275
0.2-0.3	8998
0.3-0.4	15031
0.4-0.5	2186
0.5-0.6	1562
0.6-0.7	1274
0.7-0.8	305
0.8-0.85	14
0.85-0.9	0
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
Intermediate Similarity	0.8483	NPC469938
Intermediate Similarity	0.8387	NPC117244
Intermediate Similarity	0.8387	NPC473763
Intermediate Similarity	0.8182	NPC321708
Intermediate Similarity	0.8154	NPC473376
Intermediate Similarity	0.8132	NPC267885
Intermediate Similarity	0.8077	NPC203468
Intermediate Similarity	0.8077	NPC149155
Intermediate Similarity	0.8077	NPC110500
Intermediate Similarity	0.8075	NPC235684
Intermediate Similarity	0.8051	NPC476874
Intermediate Similarity	0.8043	NPC248041
Intermediate Similarity	0.8043	NPC126709
Intermediate Similarity	0.8043	NPC283219
Intermediate Similarity	0.7989	NPC145885
Intermediate Similarity	0.7989	NPC84827
Intermediate Similarity	0.7989	NPC14113
Intermediate Similarity	0.7979	NPC62749
Intermediate Similarity	0.7946	NPC248462
Intermediate Similarity	0.7901	NPC160105
Intermediate Similarity	0.7897	NPC293917
Intermediate Similarity	0.7861	NPC113626
Intermediate Similarity	0.7857	NPC78020
Intermediate Similarity	0.7854	NPC281049
Intermediate Similarity	0.7849	NPC213468
Intermediate Similarity	0.7842	NPC472323
Intermediate Similarity	0.7833	NPC54744
Intermediate Similarity	0.7826	NPC314603
Intermediate Similarity	0.7826	NPC477976
Intermediate Similarity	0.7811	NPC478158
Intermediate Similarity	0.7801	NPC213629
Intermediate Similarity	0.7796	NPC64436
Intermediate Similarity	0.7789	NPC94752
Intermediate Similarity	0.7778	NPC472119
Intermediate Similarity	0.7778	NPC57398
Intermediate Similarity	0.7765	NPC129721
Intermediate Similarity	0.7751	NPC64216
Intermediate Similarity	0.7725	NPC143533
Intermediate Similarity	0.7713	NPC15840
Intermediate Similarity	0.7705	NPC474561
Intermediate Similarity	0.7705	NPC49954
Intermediate Similarity	0.7701	NPC111275
Intermediate Similarity	0.7701	NPC234987
Intermediate Similarity	0.7696	NPC75634
Intermediate Similarity	0.7665	NPC149708
Intermediate Similarity	0.7665	NPC171317
Intermediate Similarity	0.766	NPC55772
Intermediate Similarity	0.766	NPC219336
Intermediate Similarity	0.7647	NPC320968
Intermediate Similarity	0.7624	NPC54420
Intermediate Similarity	0.7621	NPC478157
Intermediate Similarity	0.7614	NPC262898
Intermediate Similarity	0.761	NPC153980
Intermediate Similarity	0.761	NPC6865
Intermediate Similarity	0.7606	NPC217372
Intermediate Similarity	0.7606	NPC183662
Intermediate Similarity	0.7606	NPC15573
Intermediate Similarity	0.7604	NPC478077
Intermediate Similarity	0.76	NPC193761
Intermediate Similarity	0.7592	NPC228835
Intermediate Similarity	0.7577	NPC329858
Intermediate Similarity	0.7577	NPC314333
Intermediate Similarity	0.7573	NPC317752
Intermediate Similarity	0.7571	NPC473317
Intermediate Similarity	0.7568	NPC63751
Intermediate Similarity	0.7563	NPC11445
Intermediate Similarity	0.7563	NPC179701
Intermediate Similarity	0.7561	NPC72956
Intermediate Similarity	0.7559	NPC476491
Intermediate Similarity	0.7549	NPC162860
Intermediate Similarity	0.7541	NPC282231
Intermediate Similarity	0.7538	NPC100321
Intermediate Similarity	0.7524	NPC471194
Intermediate Similarity	0.7524	NPC471193
Intermediate Similarity	0.7524	NPC318299
Intermediate Similarity	0.7513	NPC289299
Intermediate Similarity	0.7513	NPC157828
Intermediate Similarity	0.7513	NPC195239
Intermediate Similarity	0.7513	NPC59269
Intermediate Similarity	0.7513	NPC57994
Intermediate Similarity	0.7512	NPC477714
Intermediate Similarity	0.7512	NPC473310
Intermediate Similarity	0.75	NPC89987
Intermediate Similarity	0.75	NPC194640
Intermediate Similarity	0.7487	NPC473640
Intermediate Similarity	0.7487	NPC474916
Intermediate Similarity	0.7486	NPC279918
Intermediate Similarity	0.7474	NPC17059
Intermediate Similarity	0.7465	NPC125597
Intermediate Similarity	0.7463	NPC475506
Intermediate Similarity	0.7459	NPC75540
Intermediate Similarity	0.7459	NPC212376
Intermediate Similarity	0.7459	NPC211572
Intermediate Similarity	0.7459	NPC80597
Intermediate Similarity	0.7459	NPC70922
Intermediate Similarity	0.7452	NPC313640
Intermediate Similarity	0.7451	NPC323927
Intermediate Similarity	0.7451	NPC477065
Intermediate Similarity	0.7437	NPC227582
Intermediate Similarity	0.7436	NPC175474
Intermediate Similarity	0.7435	NPC469896
Intermediate Similarity	0.7426	NPC155143
Intermediate Similarity	0.7426	NPC328318
Intermediate Similarity	0.7426	NPC328596
Intermediate Similarity	0.7423	NPC315555
Intermediate Similarity	0.7419	NPC56233
Intermediate Similarity	0.7416	NPC471192
Intermediate Similarity	0.7413	NPC252338
Intermediate Similarity	0.7407	NPC69843
Intermediate Similarity	0.7403	NPC469765
Intermediate Similarity	0.7403	NPC469786
Intermediate Similarity	0.7403	NPC259644
Intermediate Similarity	0.7403	NPC25008
Intermediate Similarity	0.7403	NPC469760
Intermediate Similarity	0.7403	NPC469763
Intermediate Similarity	0.7403	NPC73952
Intermediate Similarity	0.7402	NPC238457
Intermediate Similarity	0.74	NPC102008
Intermediate Similarity	0.7396	NPC233936
Intermediate Similarity	0.7396	NPC71037
Intermediate Similarity	0.7389	NPC40070
Intermediate Similarity	0.7387	NPC472116
Intermediate Similarity	0.7385	NPC220852
Intermediate Similarity	0.7382	NPC11126
Intermediate Similarity	0.7381	NPC477715
Intermediate Similarity	0.7371	NPC62510
Intermediate Similarity	0.736	NPC472097
Intermediate Similarity	0.7358	NPC159125
Intermediate Similarity	0.7356	NPC207020
Intermediate Similarity	0.735	NPC272483
Intermediate Similarity	0.7349	NPC319232
Intermediate Similarity	0.7349	NPC24370
Intermediate Similarity	0.734	NPC476073
Intermediate Similarity	0.7333	NPC474707
Intermediate Similarity	0.733	NPC157583
Intermediate Similarity	0.7327	NPC45459
Intermediate Similarity	0.7327	NPC315491
Intermediate Similarity	0.7326	NPC54988
Intermediate Similarity	0.7321	NPC229348
Intermediate Similarity	0.732	NPC165495
Intermediate Similarity	0.732	NPC258480
Intermediate Similarity	0.7317	NPC317373
Intermediate Similarity	0.7317	NPC471191
Intermediate Similarity	0.7295	NPC223791
Intermediate Similarity	0.7295	NPC107077
Intermediate Similarity	0.7295	NPC271862
Intermediate Similarity	0.7285	NPC285343
Intermediate Similarity	0.7283	NPC469762
Intermediate Similarity	0.7282	NPC79062
Intermediate Similarity	0.7282	NPC15102
Intermediate Similarity	0.7282	NPC280290
Intermediate Similarity	0.7282	NPC472107
Intermediate Similarity	0.7273	NPC31385
Intermediate Similarity	0.7273	NPC110602
Intermediate Similarity	0.7273	NPC75726
Intermediate Similarity	0.7268	NPC327592
Intermediate Similarity	0.7259	NPC65215
Intermediate Similarity	0.7259	NPC173028
Intermediate Similarity	0.7246	NPC127677
Intermediate Similarity	0.7246	NPC258062
Intermediate Similarity	0.7245	NPC66210
Intermediate Similarity	0.724	NPC326575
Intermediate Similarity	0.724	NPC248454
Intermediate Similarity	0.7236	NPC477167
Intermediate Similarity	0.7236	NPC473342
Intermediate Similarity	0.7232	NPC171393
Intermediate Similarity	0.7232	NPC295452
Intermediate Similarity	0.7228	NPC131887
Intermediate Similarity	0.7228	NPC67288
Intermediate Similarity	0.7228	NPC52557
Intermediate Similarity	0.7228	NPC469785
Intermediate Similarity	0.7228	NPC265576
Intermediate Similarity	0.7225	NPC329688
Intermediate Similarity	0.7225	NPC189812
Intermediate Similarity	0.7225	NPC82370
Intermediate Similarity	0.722	NPC98715
Intermediate Similarity	0.7219	NPC311276
Intermediate Similarity	0.7219	NPC478182
Intermediate Similarity	0.7214	NPC245916
Intermediate Similarity	0.7208	NPC204565
Intermediate Similarity	0.7207	NPC28945
Intermediate Similarity	0.7202	NPC133261
Intermediate Similarity	0.72	NPC472210
Intermediate Similarity	0.72	NPC81802
Intermediate Similarity	0.72	NPC269886
Intermediate Similarity	0.72	NPC472295
Intermediate Similarity	0.72	NPC247735
Intermediate Similarity	0.7198	NPC46225
Intermediate Similarity	0.7198	NPC53344
Intermediate Similarity	0.7198	NPC225821
Intermediate Similarity	0.7196	NPC201700
Intermediate Similarity	0.7192	NPC74413
Intermediate Similarity	0.7192	NPC241024
Intermediate Similarity	0.7192	NPC81535
Intermediate Similarity	0.7188	NPC203754
Intermediate Similarity	0.7188	NPC121903
Intermediate Similarity	0.7188	NPC472122
Intermediate Similarity	0.7188	NPC150048
Intermediate Similarity	0.7188	NPC24594
Intermediate Similarity	0.7182	NPC470111

Drug Structure

NPD7818 OpenBabel08211712032D 48 51 0 0 1 0 0 0 0 0999 V2000 6.3785 -2.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7234 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7412 -5.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 -4.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 1.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 2.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7562 -2.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0509 -3.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1177 -5.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6177 -3.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7813 -2.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 0.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 1.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 -4.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1177 -5.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 -4.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1088 -3.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0934 -1.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1262 -3.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4204 -0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4036 -2.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 -0.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1011 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 0.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1339 -3.7202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7986 -2.4766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8314 -2.1886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7331 0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4537 -2.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -2.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 -1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 -5.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 -4.3222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 -3.2096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1435 -1.9661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8391 -4.6757 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 5.4942 -5.1863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7485 -2.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5289 -3.6547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2168 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4865 -1.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2246 -6.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 -1.2985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 -3.8772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1667 -0.9450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9047 -7.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 24 2 0 0 0 0 13 25 2 0 0 0 0 14 29 2 0 0 0 0 15 34 2 0 0 0 0 16 39 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 23 25 1 0 0 0 0 24 34 1 0 0 0 0 25 29 1 0 0 0 0 26 18 1 6 0 0 0 26 30 1 0 0 0 0 26 37 1 0 0 0 0 27 19 1 1 0 0 0 27 31 1 0 0 0 0 27 35 1 0 0 0 0 28 20 1 6 0 0 0 28 32 1 0 0 0 0 28 36 1 0 0 0 0 29 38 1 0 0 0 0 30 35 2 3 0 0 0 30 40 1 0 0 0 0 31 36 2 3 0 0 0 31 41 1 0 0 0 0 32 42 2 0 0 0 0 32 43 1 0 0 0 0 33 37 2 3 0 0 0 33 39 1 0 0 0 0 33 44 1 0 0 0 0 40 45 1 0 0 0 0 41 46 1 0 0 0 0 43 47 1 0 0 0 0 44 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000659; DCL000377
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	107810
ChEBI
CAS Number

Drug Properties

Molecular Weight	604.34
ALogP	-0.8156
MLogP	3.88
XLogP	6.098
HDA	11
HBD	4
Rotatable Bonds	20
TPSA	156.13
RO5 Violation	3