NPASS drugs

Drug Information

Drug ID:	NPD8405
Drug Name:
Molecular Formula:	C44H56N8O7
Canonical SMILES:	NCCCC[C@@H]1N=C(O)[C@H](N=C(O)[C@H](Cc2ccc(cc2)O)N=C(O)[C@@H](N(C(=O)[C@@H](N=C([C@@H](N=C1O)C(C)C)O)Cc1ccccc1)C)C)Cc1c[nH]c2c1cccc2
Standard InCHI:	InChI=1S/C44H56N8O7/c1-26(2)38-43(58)50-37(23-28-12-6-5-7-13-28)44(59)52(4)27(3)39(54)48-35(22-29-17-19-31(53)20-18-29)41(56)49-36(24-30-25-46-33-15-9-8-14-32(30)33)42(57)47-34(40(55)51-38)16-10-11-21-45/h5-9,12-15,17-20,25-27,34-38,46,53H,10-11,16,21-24,45H2,1-4H3,(H,47,57)(H,48,54)(H,49,56)(H,50,58)(H,51,55)/t27-,34-,35-,36+,37-,38-/m0/s1
Standard InCHIKey:	NPJIOCBFOAHEDO-AVWFULIKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8405

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	343
0.1-0.2	1661
0.2-0.3	9821
0.3-0.4	6624
0.4-0.5	8520
0.5-0.6	1952
0.6-0.7	1337
0.7-0.8	553
0.8-0.85	67
0.85-0.9	7
0.9-0.95	4
0.95-1	1

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	0.9507	NPC326363
High Similarity	0.9324	NPC325976
High Similarity	0.9265	NPC24370
High Similarity	0.9265	NPC319232
High Similarity	0.9	NPC323752
High Similarity	0.8785	NPC28945
High Similarity	0.8612	NPC473317
High Similarity	0.8565	NPC153400
High Similarity	0.8538	NPC214142
High Similarity	0.8525	NPC285343
High Similarity	0.8525	NPC184225
High Similarity	0.8502	NPC478157
Intermediate Similarity	0.8498	NPC124920
Intermediate Similarity	0.8498	NPC304307
Intermediate Similarity	0.8498	NPC34580
Intermediate Similarity	0.8498	NPC261251
Intermediate Similarity	0.8498	NPC118559
Intermediate Similarity	0.8491	NPC125597
Intermediate Similarity	0.8458	NPC100547
Intermediate Similarity	0.8454	NPC94752
Intermediate Similarity	0.8444	NPC314882
Intermediate Similarity	0.8419	NPC322135
Intermediate Similarity	0.8419	NPC223409
Intermediate Similarity	0.8419	NPC95240
Intermediate Similarity	0.8406	NPC75634
Intermediate Similarity	0.8387	NPC220852
Intermediate Similarity	0.838	NPC14288
Intermediate Similarity	0.8367	NPC213629
Intermediate Similarity	0.835	NPC162860
Intermediate Similarity	0.8341	NPC54803
Intermediate Similarity	0.8341	NPC321592
Intermediate Similarity	0.8341	NPC54420
Intermediate Similarity	0.8333	NPC99666
Intermediate Similarity	0.8317	NPC45459
Intermediate Similarity	0.8317	NPC315491
Intermediate Similarity	0.8308	NPC171317
Intermediate Similarity	0.8303	NPC323198
Intermediate Similarity	0.8303	NPC284888
Intermediate Similarity	0.8297	NPC478006
Intermediate Similarity	0.8265	NPC245055
Intermediate Similarity	0.8265	NPC33064
Intermediate Similarity	0.8261	NPC478158
Intermediate Similarity	0.8241	NPC324149
Intermediate Similarity	0.823	NPC31385
Intermediate Similarity	0.823	NPC110602
Intermediate Similarity	0.823	NPC75726
Intermediate Similarity	0.8208	NPC264285
Intermediate Similarity	0.8208	NPC281049
Intermediate Similarity	0.8208	NPC477714
Intermediate Similarity	0.8205	NPC478009
Intermediate Similarity	0.8186	NPC475506
Intermediate Similarity	0.8163	NPC228835
Intermediate Similarity	0.8162	NPC315467
Intermediate Similarity	0.8155	NPC475070
Intermediate Similarity	0.8153	NPC82472
Intermediate Similarity	0.8146	NPC155143
Intermediate Similarity	0.8128	NPC473640
Intermediate Similarity	0.8103	NPC271792
Intermediate Similarity	0.81	NPC473763
Intermediate Similarity	0.81	NPC117244
Intermediate Similarity	0.8088	NPC100321
Intermediate Similarity	0.8081	NPC171171
Intermediate Similarity	0.8079	NPC156704
Intermediate Similarity	0.8075	NPC477715
Intermediate Similarity	0.8075	NPC27041
Intermediate Similarity	0.8068	NPC473376
Intermediate Similarity	0.8068	NPC470500
Intermediate Similarity	0.8056	NPC16352
Intermediate Similarity	0.8051	NPC478010
Intermediate Similarity	0.804	NPC17059
Intermediate Similarity	0.804	NPC46580
Intermediate Similarity	0.8037	NPC303658
Intermediate Similarity	0.803	NPC314002
Intermediate Similarity	0.8028	NPC74969
Intermediate Similarity	0.8028	NPC322064
Intermediate Similarity	0.8019	NPC476098
Intermediate Similarity	0.8	NPC107077
Intermediate Similarity	0.8	NPC293917
Intermediate Similarity	0.8	NPC223791
Intermediate Similarity	0.7991	NPC41679
Intermediate Similarity	0.798	NPC204717
Intermediate Similarity	0.7966	NPC314056
Intermediate Similarity	0.7962	NPC5145
Intermediate Similarity	0.7961	NPC213308
Intermediate Similarity	0.7959	NPC11126
Intermediate Similarity	0.7951	NPC306376
Intermediate Similarity	0.7929	NPC220765
Intermediate Similarity	0.7925	NPC320968
Intermediate Similarity	0.7913	NPC477635
Intermediate Similarity	0.7913	NPC477630
Intermediate Similarity	0.791	NPC321708
Intermediate Similarity	0.7907	NPC476041
Intermediate Similarity	0.7907	NPC304926
Intermediate Similarity	0.7905	NPC270918
Intermediate Similarity	0.7902	NPC77555
Intermediate Similarity	0.7902	NPC272549
Intermediate Similarity	0.7885	NPC476874
Intermediate Similarity	0.7884	NPC478011
Intermediate Similarity	0.7882	NPC471448
Intermediate Similarity	0.788	NPC276657
Intermediate Similarity	0.7866	NPC478013
Intermediate Similarity	0.7851	NPC314176
Intermediate Similarity	0.785	NPC54744
Intermediate Similarity	0.7846	NPC314603
Intermediate Similarity	0.7837	NPC300183
Intermediate Similarity	0.7828	NPC323244
Intermediate Similarity	0.7824	NPC160105
Intermediate Similarity	0.7822	NPC477549
Intermediate Similarity	0.782	NPC88008
Intermediate Similarity	0.7811	NPC235684
Intermediate Similarity	0.7807	NPC473312
Intermediate Similarity	0.7804	NPC6865
Intermediate Similarity	0.7804	NPC153980
Intermediate Similarity	0.7802	NPC181081
Intermediate Similarity	0.78	NPC165495
Intermediate Similarity	0.7799	NPC193761
Intermediate Similarity	0.7793	NPC194740
Intermediate Similarity	0.7788	NPC15801
Intermediate Similarity	0.7778	NPC248041
Intermediate Similarity	0.7778	NPC283219
Intermediate Similarity	0.7778	NPC126709
Intermediate Similarity	0.7778	NPC330009
Intermediate Similarity	0.7768	NPC207686
Intermediate Similarity	0.7767	NPC266931
Intermediate Similarity	0.7766	NPC267885
Intermediate Similarity	0.7762	NPC53144
Intermediate Similarity	0.7757	NPC72956
Intermediate Similarity	0.7752	NPC313804
Intermediate Similarity	0.7752	NPC269270
Intermediate Similarity	0.7752	NPC315804
Intermediate Similarity	0.7748	NPC6215
Intermediate Similarity	0.7746	NPC476116
Intermediate Similarity	0.7746	NPC61038
Intermediate Similarity	0.7742	NPC305984
Intermediate Similarity	0.774	NPC476167
Intermediate Similarity	0.7737	NPC478012
Intermediate Similarity	0.7736	NPC183777
Intermediate Similarity	0.7729	NPC227582
Intermediate Similarity	0.7727	NPC96890
Intermediate Similarity	0.7727	NPC184964
Intermediate Similarity	0.7727	NPC14113
Intermediate Similarity	0.7727	NPC145885
Intermediate Similarity	0.7727	NPC84827
Intermediate Similarity	0.7721	NPC471193
Intermediate Similarity	0.7721	NPC471194
Intermediate Similarity	0.7719	NPC477861
Intermediate Similarity	0.7717	NPC14686
Intermediate Similarity	0.7716	NPC110500
Intermediate Similarity	0.7716	NPC149155
Intermediate Similarity	0.7716	NPC203468
Intermediate Similarity	0.7713	NPC191382
Intermediate Similarity	0.7713	NPC56109
Intermediate Similarity	0.7712	NPC475746
Intermediate Similarity	0.7703	NPC252338
Intermediate Similarity	0.7703	NPC470497
Intermediate Similarity	0.7696	NPC183407
Intermediate Similarity	0.7692	NPC131887
Intermediate Similarity	0.7692	NPC192315
Intermediate Similarity	0.7692	NPC63751
Intermediate Similarity	0.7692	NPC470499
Intermediate Similarity	0.7689	NPC175602
Intermediate Similarity	0.7689	NPC89987
Intermediate Similarity	0.7689	NPC328924
Intermediate Similarity	0.7682	NPC60621
Intermediate Similarity	0.7675	NPC470784
Intermediate Similarity	0.7674	NPC82370
Intermediate Similarity	0.7673	NPC15102
Intermediate Similarity	0.7671	NPC477633
Intermediate Similarity	0.7671	NPC213530
Intermediate Similarity	0.7671	NPC193267
Intermediate Similarity	0.7668	NPC476491
Intermediate Similarity	0.7668	NPC186351
Intermediate Similarity	0.7665	NPC478028
Intermediate Similarity	0.7653	NPC323927
Intermediate Similarity	0.7652	NPC295452
Intermediate Similarity	0.7652	NPC171393
Intermediate Similarity	0.765	NPC91179
Intermediate Similarity	0.7647	NPC220851
Intermediate Similarity	0.7644	NPC74153
Intermediate Similarity	0.7641	NPC474561
Intermediate Similarity	0.7641	NPC49954
Intermediate Similarity	0.7639	NPC110182
Intermediate Similarity	0.7638	NPC59269
Intermediate Similarity	0.7632	NPC184680
Intermediate Similarity	0.763	NPC211813
Intermediate Similarity	0.7626	NPC469938
Intermediate Similarity	0.7619	NPC249040
Intermediate Similarity	0.7617	NPC171787
Intermediate Similarity	0.7615	NPC469928
Intermediate Similarity	0.7615	NPC471192
Intermediate Similarity	0.7613	NPC64216
Intermediate Similarity	0.7611	NPC200553
Intermediate Similarity	0.7611	NPC279189
Intermediate Similarity	0.7604	NPC207866
Intermediate Similarity	0.7604	NPC477610
Intermediate Similarity	0.7602	NPC474896
Intermediate Similarity	0.76	NPC72980
Intermediate Similarity	0.76	NPC213468
Intermediate Similarity	0.7598	NPC470785
Intermediate Similarity	0.7598	NPC478029

Drug Structure

NPD8405 OpenBabel08211713022D 68 72 0 0 1 0 0 0 0 0999 V2000 -1.9426 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5168 1.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9335 -0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9335 -1.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1351 2.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7951 1.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1104 -3.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9646 -3.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2252 -0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 -1.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1704 2.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4903 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1104 -2.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 3.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2343 3.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 5.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9646 -4.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 3.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5168 -2.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1104 1.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0677 -0.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 -4.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 0.9268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2252 -1.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 3.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9646 0.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2343 4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8656 1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5256 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2563 -1.9131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7968 2.3468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2563 0.9268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3373 -1.9131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7968 -3.3331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9713 1.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6223 -2.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 2.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5936 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 -3.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8187 -5.3652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0324 -0.2591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5936 -0.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 2.1755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6223 1.6824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 -2.6687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 -3.1618 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 0.6199 5.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 2.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2563 -3.4242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1054 3.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5649 0.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 -4.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 -1.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8187 -6.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6729 -4.8720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4336 -1.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 6.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 2.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9189 -4.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 3.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1989 -0.5843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 -4.2599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 4 52 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 21 1 0 0 0 0 12 28 2 0 0 0 0 13 28 1 0 0 0 0 14 32 2 0 0 0 0 15 33 2 0 0 0 0 17 19 1 0 0 0 0 17 29 2 0 0 0 0 18 20 2 0 0 0 0 18 29 1 0 0 0 0 19 31 2 0 0 0 0 20 31 1 0 0 0 0 21 45 1 0 0 0 0 22 29 1 0 0 0 0 23 28 1 0 0 0 0 24 30 1 0 0 0 0 25 30 2 0 0 0 0 25 46 1 0 0 0 0 27 3 1 6 0 0 0 27 39 1 0 0 0 0 27 52 1 0 0 0 0 30 32 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 33 46 1 0 0 0 0 34 16 1 6 0 0 0 34 40 1 0 0 0 0 34 47 1 0 0 0 0 35 22 1 6 0 0 0 35 41 1 0 0 0 0 35 48 1 0 0 0 0 36 24 1 1 0 0 0 36 42 1 0 0 0 0 36 49 1 0 0 0 0 37 23 1 6 0 0 0 37 44 1 0 0 0 0 37 50 1 0 0 0 0 38 26 1 6 0 0 0 38 43 1 0 0 0 0 38 51 1 0 0 0 0 39 48 2 3 0 0 0 39 54 1 0 0 0 0 40 51 2 3 0 0 0 40 55 1 0 0 0 0 41 49 2 3 0 0 0 41 56 1 0 0 0 0 42 47 2 3 0 0 0 42 57 1 0 0 0 0 43 50 2 3 0 0 0 43 58 1 0 0 0 0 44 52 1 0 0 0 0 44 59 2 0 0 0 0 45 60 1 0 0 0 0 45 61 1 0 0 0 0 46 62 1 0 0 0 0 53 63 1 0 0 0 0 54 64 1 0 0 0 0 55 65 1 0 0 0 0 56 66 1 0 0 0 0 57 67 1 0 0 0 0 58 68 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004472
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311430
ChEBI
CAS Number

Drug Properties

Molecular Weight	808.43
ALogP	-3.5547
MLogP	4.65
XLogP	6.136
HDA	14
HBD	8
Rotatable Bonds	22
TPSA	245.3
RO5 Violation	4