NPASS drugs

Drug Information

Drug ID:	NPD8464
Drug Name:
Molecular Formula:	C46H58N10O5
Canonical SMILES:	NCCCC[C@@H](C(=N)O)N=C([C@H](Cc1c(C)[nH]c2c1cccc2)N=C([C@@H](Cc1c(C)[nH]c2c1cccc2)N=C([C@@H](Cc1c(C)[nH]c2c1cccc2)N=C(CCCN)O)O)O)O
Standard InCHI:	InChI=1S/C46H58N10O5/c1-26-32(29-13-4-7-16-35(29)50-26)23-39(53-42(57)20-12-22-48)44(59)55-41(25-34-28(3)52-37-18-9-6-15-31(34)37)46(61)56-40(45(60)54-38(43(49)58)19-10-11-21-47)24-33-27(2)51-36-17-8-5-14-30(33)36/h4-9,13-18,38-41,50-52H,10-12,19-25,47-48H2,1-3H3,(H2,49,58)(H,53,57)(H,54,60)(H,55,59)(H,56,61)/t38-,39+,40-,41+/m0/s1
Standard InCHIKey:	DFXFDNPRHWLXON-AANMMBORSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8464

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	308
0.1-0.2	1748
0.2-0.3	11495
0.3-0.4	12294
0.4-0.5	2183
0.5-0.6	1512
0.6-0.7	885
0.7-0.8	439
0.8-0.85	24
0.85-0.9	2
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	0.8706	NPC59269
High Similarity	0.8537	NPC285469
Intermediate Similarity	0.8421	NPC314603
Intermediate Similarity	0.8409	NPC15102
Intermediate Similarity	0.8402	NPC160105
Intermediate Similarity	0.8353	NPC63751
Intermediate Similarity	0.8333	NPC16667
Intermediate Similarity	0.8253	NPC207726
Intermediate Similarity	0.8249	NPC472294
Intermediate Similarity	0.8226	NPC193761
Intermediate Similarity	0.8214	NPC67056
Intermediate Similarity	0.8198	NPC280548
Intermediate Similarity	0.8187	NPC49954
Intermediate Similarity	0.8187	NPC474561
Intermediate Similarity	0.8167	NPC321708
Intermediate Similarity	0.8118	NPC282231
Intermediate Similarity	0.8108	NPC171317
Intermediate Similarity	0.8059	NPC279918
Intermediate Similarity	0.8047	NPC216643
Intermediate Similarity	0.8036	NPC212376
Intermediate Similarity	0.8036	NPC70922
Intermediate Similarity	0.8036	NPC80597
Intermediate Similarity	0.8036	NPC75540
Intermediate Similarity	0.8036	NPC211572
Intermediate Similarity	0.8023	NPC470508
Intermediate Similarity	0.801	NPC477714
Intermediate Similarity	0.7976	NPC259644
Intermediate Similarity	0.7976	NPC469765
Intermediate Similarity	0.7976	NPC469763
Intermediate Similarity	0.7976	NPC25008
Intermediate Similarity	0.7976	NPC469786
Intermediate Similarity	0.7976	NPC469760
Intermediate Similarity	0.7976	NPC73952
Intermediate Similarity	0.7967	NPC213629
Intermediate Similarity	0.7965	NPC194640
Intermediate Similarity	0.7959	NPC477715
Intermediate Similarity	0.7958	NPC54420
Intermediate Similarity	0.7955	NPC472586
Intermediate Similarity	0.7931	NPC317430
Intermediate Similarity	0.7917	NPC314957
Intermediate Similarity	0.7904	NPC37548
Intermediate Similarity	0.7898	NPC472123
Intermediate Similarity	0.7895	NPC135141
Intermediate Similarity	0.7895	NPC92796
Intermediate Similarity	0.7876	NPC162860
Intermediate Similarity	0.7874	NPC54988
Intermediate Similarity	0.7872	NPC100321
Intermediate Similarity	0.7853	NPC329688
Intermediate Similarity	0.7853	NPC189812
Intermediate Similarity	0.7849	NPC195314
Intermediate Similarity	0.7846	NPC31385
Intermediate Similarity	0.7846	NPC110602
Intermediate Similarity	0.7846	NPC75726
Intermediate Similarity	0.7846	NPC75634
Intermediate Similarity	0.7836	NPC469762
Intermediate Similarity	0.7835	NPC475422
Intermediate Similarity	0.7831	NPC106771
Intermediate Similarity	0.7831	NPC205254
Intermediate Similarity	0.7831	NPC23420
Intermediate Similarity	0.7831	NPC303820
Intermediate Similarity	0.7824	NPC87755
Intermediate Similarity	0.7821	NPC472443
Intermediate Similarity	0.7819	NPC473640
Intermediate Similarity	0.7802	NPC473189
Intermediate Similarity	0.779	NPC472444
Intermediate Similarity	0.7789	NPC52909
Intermediate Similarity	0.7789	NPC475935
Intermediate Similarity	0.7789	NPC94211
Intermediate Similarity	0.7778	NPC469785
Intermediate Similarity	0.7778	NPC141353
Intermediate Similarity	0.7772	NPC323927
Intermediate Similarity	0.7766	NPC232130
Intermediate Similarity	0.7766	NPC227582
Intermediate Similarity	0.7765	NPC248454
Intermediate Similarity	0.7759	NPC311276
Intermediate Similarity	0.7751	NPC53947
Intermediate Similarity	0.7749	NPC476874
Intermediate Similarity	0.7746	NPC229173
Intermediate Similarity	0.7737	NPC252338
Intermediate Similarity	0.7727	NPC201700
Intermediate Similarity	0.7722	NPC219336
Intermediate Similarity	0.7719	NPC38736
Intermediate Similarity	0.7719	NPC470507
Intermediate Similarity	0.7717	NPC473177
Intermediate Similarity	0.7697	NPC34508
Intermediate Similarity	0.7696	NPC475506
Intermediate Similarity	0.7692	NPC107077
Intermediate Similarity	0.7692	NPC19679
Intermediate Similarity	0.7692	NPC187951
Intermediate Similarity	0.7692	NPC139291
Intermediate Similarity	0.7692	NPC223791
Intermediate Similarity	0.7692	NPC472108
Intermediate Similarity	0.7688	NPC474880
Intermediate Similarity	0.7688	NPC475990
Intermediate Similarity	0.7688	NPC221786
Intermediate Similarity	0.7688	NPC230869
Intermediate Similarity	0.7684	NPC474897
Intermediate Similarity	0.7684	NPC293917
Intermediate Similarity	0.768	NPC91179
Intermediate Similarity	0.7679	NPC288838
Intermediate Similarity	0.7677	NPC478157
Intermediate Similarity	0.7667	NPC217372
Intermediate Similarity	0.7667	NPC15573
Intermediate Similarity	0.7667	NPC183662
Intermediate Similarity	0.7665	NPC242556
Intermediate Similarity	0.7663	NPC94752
Intermediate Similarity	0.7656	NPC155143
Intermediate Similarity	0.7637	NPC233936
Intermediate Similarity	0.7632	NPC131887
Intermediate Similarity	0.7624	NPC270009
Intermediate Similarity	0.7619	NPC314372
Intermediate Similarity	0.7614	NPC82370
Intermediate Similarity	0.7611	NPC267885
Intermediate Similarity	0.7606	NPC473178
Intermediate Similarity	0.7602	NPC478158
Intermediate Similarity	0.7598	NPC97525
Intermediate Similarity	0.7596	NPC163055
Intermediate Similarity	0.7593	NPC473930
Intermediate Similarity	0.7582	NPC300688
Intermediate Similarity	0.7581	NPC46413
Intermediate Similarity	0.7568	NPC235684
Intermediate Similarity	0.7565	NPC476073
Intermediate Similarity	0.756	NPC325976
Intermediate Similarity	0.7557	NPC40779
Intermediate Similarity	0.7556	NPC149155
Intermediate Similarity	0.7556	NPC203468
Intermediate Similarity	0.7556	NPC110500
Intermediate Similarity	0.755	NPC183407
Intermediate Similarity	0.7544	NPC105818
Intermediate Similarity	0.7544	NPC24678
Intermediate Similarity	0.754	NPC95783
Intermediate Similarity	0.7531	NPC475450
Intermediate Similarity	0.7528	NPC154293
Intermediate Similarity	0.7527	NPC248041
Intermediate Similarity	0.7527	NPC283219
Intermediate Similarity	0.7527	NPC126709
Intermediate Similarity	0.7524	NPC478028
Intermediate Similarity	0.7514	NPC288785
Intermediate Similarity	0.7513	NPC476116
Intermediate Similarity	0.7512	NPC477114
Intermediate Similarity	0.75	NPC190296
Intermediate Similarity	0.75	NPC74413
Intermediate Similarity	0.75	NPC472109
Intermediate Similarity	0.75	NPC473362
Intermediate Similarity	0.75	NPC477065
Intermediate Similarity	0.75	NPC243716
Intermediate Similarity	0.75	NPC166492
Intermediate Similarity	0.75	NPC472110
Intermediate Similarity	0.7486	NPC198339
Intermediate Similarity	0.7486	NPC469896
Intermediate Similarity	0.7485	NPC124005
Intermediate Similarity	0.7475	NPC126066
Intermediate Similarity	0.7474	NPC260900
Intermediate Similarity	0.7473	NPC151939
Intermediate Similarity	0.7473	NPC293472
Intermediate Similarity	0.7473	NPC474707
Intermediate Similarity	0.7472	NPC109447
Intermediate Similarity	0.7469	NPC22079
Intermediate Similarity	0.7458	NPC472587
Intermediate Similarity	0.7458	NPC476118
Intermediate Similarity	0.7455	NPC325252
Intermediate Similarity	0.7453	NPC478029
Intermediate Similarity	0.7447	NPC469501
Intermediate Similarity	0.7447	NPC469470
Intermediate Similarity	0.7446	NPC192270
Intermediate Similarity	0.7446	NPC314394
Intermediate Similarity	0.7446	NPC302191
Intermediate Similarity	0.7443	NPC131718
Intermediate Similarity	0.744	NPC469766
Intermediate Similarity	0.7438	NPC250361
Intermediate Similarity	0.7437	NPC320968
Intermediate Similarity	0.7433	NPC317030
Intermediate Similarity	0.7433	NPC17059
Intermediate Similarity	0.7432	NPC213468
Intermediate Similarity	0.743	NPC78020
Intermediate Similarity	0.7419	NPC163421
Intermediate Similarity	0.7419	NPC188387
Intermediate Similarity	0.7418	NPC56618
Intermediate Similarity	0.7414	NPC471458
Intermediate Similarity	0.7407	NPC473587
Intermediate Similarity	0.7398	NPC473376
Intermediate Similarity	0.7394	NPC173028
Intermediate Similarity	0.7394	NPC175474
Intermediate Similarity	0.7394	NPC65215
Intermediate Similarity	0.7389	NPC194411
Intermediate Similarity	0.7381	NPC469779
Intermediate Similarity	0.7381	NPC469780
Intermediate Similarity	0.7381	NPC469761
Intermediate Similarity	0.7381	NPC469783
Intermediate Similarity	0.7381	NPC469768
Intermediate Similarity	0.7381	NPC115611
Intermediate Similarity	0.7381	NPC469784
Intermediate Similarity	0.7381	NPC469767
Intermediate Similarity	0.7377	NPC145885
Intermediate Similarity	0.7377	NPC14113
Intermediate Similarity	0.7377	NPC68354
Intermediate Similarity	0.7377	NPC84827
Intermediate Similarity	0.7376	NPC36405
Intermediate Similarity	0.7371	NPC184476
Intermediate Similarity	0.7368	NPC129042

Drug Structure

NPD8464 OpenBabel08211713022D 74 79 0 0 1 0 0 0 0 0999 V2000 6.9498 6.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 7.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6102 2.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 4.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2028 2.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4549 2.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5969 5.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 2.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7778 8.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1251 8.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8813 0.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7656 2.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2302 4.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 2.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4549 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0236 6.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 7.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1826 1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4265 9.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5339 -0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0868 4.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 4.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2747 1.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 5.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5158 6.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 -0.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7656 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 5.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0408 4.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 5.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 0.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6102 4.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0537 6.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2028 0.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1290 6.5573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7854 3.4553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5722 4.4993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5760 2.1222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1366 1.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 6.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8314 3.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 5.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9234 2.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 10.5868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2325 -0.9798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7356 6.0352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4075 5.3747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3289 7.1878 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 6.4380 2.7305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8276 5.6297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 2.3249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 3.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7892 1.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3844 7.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 3.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 6.1517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 2.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8199 10.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 11.5144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 -1.1826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8851 -1.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4342 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0601 6.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4308 8.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 -0.7248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4879 0.1506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3384 7.8904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 4.9049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5224 7.0793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 3.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 7 2 0 0 0 0 4 13 1 0 0 0 0 5 8 2 0 0 0 0 5 14 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 21 1 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 13 29 2 0 0 0 0 14 30 2 0 0 0 0 15 31 2 0 0 0 0 16 35 2 0 0 0 0 17 36 2 0 0 0 0 18 37 2 0 0 0 0 20 42 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 32 2 0 0 0 0 26 50 1 0 0 0 0 27 33 2 0 0 0 0 27 51 1 0 0 0 0 28 34 2 0 0 0 0 28 52 1 0 0 0 0 29 32 1 0 0 0 0 29 35 1 0 0 0 0 30 33 1 0 0 0 0 30 36 1 0 0 0 0 31 34 1 0 0 0 0 31 37 1 0 0 0 0 35 50 1 0 0 0 0 36 51 1 0 0 0 0 37 52 1 0 0 0 0 38 19 1 1 0 0 0 38 43 1 0 0 0 0 38 54 1 0 0 0 0 39 23 1 1 0 0 0 39 44 1 0 0 0 0 39 53 1 0 0 0 0 40 24 1 1 0 0 0 40 45 1 0 0 0 0 40 56 1 0 0 0 0 41 25 1 6 0 0 0 41 46 1 0 0 0 0 41 55 1 0 0 0 0 42 53 2 3 0 0 0 42 57 1 0 0 0 0 43 49 2 0 0 0 0 43 58 1 0 0 0 0 44 55 2 3 0 0 0 44 59 1 0 0 0 0 45 54 2 3 0 0 0 45 60 1 0 0 0 0 46 56 2 3 0 0 0 46 61 1 0 0 0 0 47 62 1 0 0 0 0 47 63 1 0 0 0 0 48 64 1 0 0 0 0 48 65 1 0 0 0 0 49 66 1 0 0 0 0 50 67 1 0 0 0 0 51 68 1 0 0 0 0 52 69 1 0 0 0 0 57 70 1 0 0 0 0 58 71 1 0 0 0 0 59 72 1 0 0 0 0 60 73 1 0 0 0 0 61 74 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000796
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918424
ChEBI
CAS Number

Drug Properties

Molecular Weight	830.46
ALogP	-3.3857
MLogP	4.87
XLogP	6.208
HDA	15
HBD	11
Rotatable Bonds	31
TPSA	273.85
RO5 Violation	4