NPASS drugs

Drug Information

Drug ID:	NPD7825
Drug Name:
Molecular Formula:	C33H46N5O8PS
Canonical SMILES:	NCCCC[C@@H](C(=N[C@H](P(=O)(CC1(CCCC1)C(=N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)O)O)Cc1ccccc1)O)NS(=O)(=O)C
Standard InCHI:	InChI=1S/C33H46N5O8PS/c1-48(45,46)38-27(15-7-10-18-34)30(39)37-29(19-23-11-3-2-4-12-23)47(43,44)22-33(16-8-9-17-33)32(42)36-28(31(40)41)20-24-21-35-26-14-6-5-13-25(24)26/h2-6,11-14,21,27-29,35,38H,7-10,15-20,22,34H2,1H3,(H,36,42)(H,37,39)(H,40,41)(H,43,44)/t27-,28-,29+/m0/s1
Standard InCHIKey:	UBQFBYMIHFXWBF-YTCPBCGMSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7825

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	257
0.1-0.2	1533
0.2-0.3	10281
0.3-0.4	14212
0.4-0.5	1852
0.5-0.6	1527
0.6-0.7	937
0.7-0.8	271
0.8-0.85	19
0.85-0.9	1
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	0.8579	NPC321708
Intermediate Similarity	0.8441	NPC267885
Intermediate Similarity	0.8387	NPC110500
Intermediate Similarity	0.8387	NPC149155
Intermediate Similarity	0.8387	NPC203468
Intermediate Similarity	0.8377	NPC235684
Intermediate Similarity	0.8351	NPC248041
Intermediate Similarity	0.8351	NPC126709
Intermediate Similarity	0.8351	NPC283219
Intermediate Similarity	0.8342	NPC476874
Intermediate Similarity	0.8254	NPC213468
Intermediate Similarity	0.8201	NPC145885
Intermediate Similarity	0.8201	NPC84827
Intermediate Similarity	0.8201	NPC14113
Intermediate Similarity	0.8186	NPC478158
Intermediate Similarity	0.8172	NPC78020
Intermediate Similarity	0.8088	NPC323927
Intermediate Similarity	0.8077	NPC313640
Intermediate Similarity	0.8021	NPC160105
Intermediate Similarity	0.8	NPC54420
Intermediate Similarity	0.799	NPC478157
Intermediate Similarity	0.799	NPC473376
Intermediate Similarity	0.7981	NPC75634
Intermediate Similarity	0.7981	NPC75726
Intermediate Similarity	0.7981	NPC110602
Intermediate Similarity	0.7981	NPC31385
Intermediate Similarity	0.7947	NPC314603
Intermediate Similarity	0.7923	NPC162860
Intermediate Similarity	0.7919	NPC213629
Intermediate Similarity	0.7908	NPC94752
Intermediate Similarity	0.7892	NPC193761
Intermediate Similarity	0.7884	NPC63751
Intermediate Similarity	0.7882	NPC252338
Intermediate Similarity	0.7877	NPC281049
Intermediate Similarity	0.7876	NPC55772
Intermediate Similarity	0.7871	NPC171317
Intermediate Similarity	0.7833	NPC293917
Intermediate Similarity	0.7831	NPC49954
Intermediate Similarity	0.7831	NPC474561
Intermediate Similarity	0.7824	NPC111275
Intermediate Similarity	0.7824	NPC59269
Intermediate Similarity	0.7822	NPC262898
Intermediate Similarity	0.7784	NPC219336
Intermediate Similarity	0.7778	NPC17059
Intermediate Similarity	0.7772	NPC11445
Intermediate Similarity	0.7772	NPC179701
Intermediate Similarity	0.7766	NPC282231
Intermediate Similarity	0.7734	NPC272483
Intermediate Similarity	0.7734	NPC227582
Intermediate Similarity	0.7732	NPC248454
Intermediate Similarity	0.7732	NPC15573
Intermediate Similarity	0.7732	NPC183662
Intermediate Similarity	0.7732	NPC217372
Intermediate Similarity	0.7727	NPC62749
Intermediate Similarity	0.7725	NPC207020
Intermediate Similarity	0.7723	NPC157828
Intermediate Similarity	0.7723	NPC195239
Intermediate Similarity	0.772	NPC469938
Intermediate Similarity	0.7716	NPC228835
Intermediate Similarity	0.7713	NPC279918
Intermediate Similarity	0.771	NPC477714
Intermediate Similarity	0.7696	NPC473640
Intermediate Similarity	0.7689	NPC54744
Intermediate Similarity	0.7688	NPC211572
Intermediate Similarity	0.7688	NPC80597
Intermediate Similarity	0.7688	NPC75540
Intermediate Similarity	0.7688	NPC212376
Intermediate Similarity	0.7688	NPC70922
Intermediate Similarity	0.767	NPC475506
Intermediate Similarity	0.7664	NPC477715
Intermediate Similarity	0.7659	NPC100321
Intermediate Similarity	0.7638	NPC315555
Intermediate Similarity	0.7634	NPC469765
Intermediate Similarity	0.7634	NPC73952
Intermediate Similarity	0.7634	NPC25008
Intermediate Similarity	0.7634	NPC469760
Intermediate Similarity	0.7634	NPC469763
Intermediate Similarity	0.7634	NPC469786
Intermediate Similarity	0.7634	NPC259644
Intermediate Similarity	0.7633	NPC155143
Intermediate Similarity	0.7632	NPC194640
Intermediate Similarity	0.7604	NPC473317
Intermediate Similarity	0.7604	NPC201700
Intermediate Similarity	0.7602	NPC11126
Intermediate Similarity	0.7594	NPC82370
Intermediate Similarity	0.7588	NPC280290
Intermediate Similarity	0.7576	NPC163055
Intermediate Similarity	0.7563	NPC469896
Intermediate Similarity	0.7552	NPC54988
Intermediate Similarity	0.7548	NPC260900
Intermediate Similarity	0.7536	NPC315491
Intermediate Similarity	0.7536	NPC45459
Intermediate Similarity	0.7525	NPC71037
Intermediate Similarity	0.7523	NPC229348
Intermediate Similarity	0.7513	NPC469762
Intermediate Similarity	0.75	NPC125597
Intermediate Similarity	0.75	NPC271862
Intermediate Similarity	0.75	NPC107077
Intermediate Similarity	0.75	NPC223791
Intermediate Similarity	0.7488	NPC117244
Intermediate Similarity	0.7488	NPC473763
Intermediate Similarity	0.7488	NPC74413
Intermediate Similarity	0.7466	NPC24370
Intermediate Similarity	0.7466	NPC319232
Intermediate Similarity	0.746	NPC285469
Intermediate Similarity	0.746	NPC469785
Intermediate Similarity	0.7453	NPC127677
Intermediate Similarity	0.7453	NPC258062
Intermediate Similarity	0.745	NPC165495
Intermediate Similarity	0.7448	NPC311276
Intermediate Similarity	0.744	NPC67288
Intermediate Similarity	0.744	NPC131887
Intermediate Similarity	0.7434	NPC478028
Intermediate Similarity	0.743	NPC320968
Intermediate Similarity	0.7429	NPC98715
Intermediate Similarity	0.7416	NPC300183
Intermediate Similarity	0.7413	NPC15102
Intermediate Similarity	0.7407	NPC474412
Intermediate Similarity	0.7406	NPC46225
Intermediate Similarity	0.7406	NPC225821
Intermediate Similarity	0.7387	NPC91179
Intermediate Similarity	0.7381	NPC476073
Intermediate Similarity	0.7379	NPC294693
Intermediate Similarity	0.7378	NPC89987
Intermediate Similarity	0.7376	NPC64216
Intermediate Similarity	0.7373	NPC36405
Intermediate Similarity	0.7373	NPC203614
Intermediate Similarity	0.7373	NPC204491
Intermediate Similarity	0.7368	NPC478029
Intermediate Similarity	0.7366	NPC47190
Intermediate Similarity	0.7353	NPC329858
Intermediate Similarity	0.735	NPC233936
Intermediate Similarity	0.7342	NPC235885
Intermediate Similarity	0.734	NPC317030
Intermediate Similarity	0.7337	NPC248462
Intermediate Similarity	0.7315	NPC6865
Intermediate Similarity	0.7315	NPC87856
Intermediate Similarity	0.7315	NPC151976
Intermediate Similarity	0.7315	NPC153980
Intermediate Similarity	0.7312	NPC314372
Intermediate Similarity	0.7306	NPC16667
Intermediate Similarity	0.7304	NPC65215
Intermediate Similarity	0.7304	NPC173028
Intermediate Similarity	0.7304	NPC175474
Intermediate Similarity	0.73	NPC300688
Intermediate Similarity	0.7294	NPC132211
Intermediate Similarity	0.7289	NPC326363
Intermediate Similarity	0.7286	NPC151939
Intermediate Similarity	0.7286	NPC64436
Intermediate Similarity	0.7285	NPC2395
Intermediate Similarity	0.7281	NPC267965
Intermediate Similarity	0.7277	NPC476491
Intermediate Similarity	0.7273	NPC52557
Intermediate Similarity	0.7269	NPC72956
Intermediate Similarity	0.7269	NPC63279
Intermediate Similarity	0.7269	NPC323752
Intermediate Similarity	0.7268	NPC83111
Intermediate Similarity	0.7268	NPC40779
Intermediate Similarity	0.7268	NPC314333
Intermediate Similarity	0.7257	NPC475969
Intermediate Similarity	0.7257	NPC475859
Intermediate Similarity	0.7257	NPC474877
Intermediate Similarity	0.7255	NPC204565
Intermediate Similarity	0.7249	NPC105818
Intermediate Similarity	0.7249	NPC24678
Intermediate Similarity	0.7241	NPC99939
Intermediate Similarity	0.7241	NPC308931
Intermediate Similarity	0.7237	NPC297642
Intermediate Similarity	0.7235	NPC471194
Intermediate Similarity	0.7235	NPC471193
Intermediate Similarity	0.7234	NPC471957
Intermediate Similarity	0.7232	NPC472762
Intermediate Similarity	0.7231	NPC263117
Intermediate Similarity	0.7231	NPC125181
Intermediate Similarity	0.7231	NPC242872
Intermediate Similarity	0.7228	NPC469358
Intermediate Similarity	0.7227	NPC473310
Intermediate Similarity	0.7225	NPC156704
Intermediate Similarity	0.7225	NPC207726
Intermediate Similarity	0.7225	NPC165743
Intermediate Similarity	0.7212	NPC477175
Intermediate Similarity	0.7212	NPC477176
Intermediate Similarity	0.7212	NPC470729
Intermediate Similarity	0.7212	NPC470730
Intermediate Similarity	0.7208	NPC280548
Intermediate Similarity	0.7206	NPC474707
Intermediate Similarity	0.7204	NPC213308
Intermediate Similarity	0.7204	NPC190296
Intermediate Similarity	0.7204	NPC470497
Intermediate Similarity	0.7202	NPC135141
Intermediate Similarity	0.7202	NPC230869
Intermediate Similarity	0.7202	NPC67056
Intermediate Similarity	0.7202	NPC92796
Intermediate Similarity	0.72	NPC284775
Intermediate Similarity	0.7193	NPC70155
Intermediate Similarity	0.719	NPC470499
Intermediate Similarity	0.7181	NPC477177
Intermediate Similarity	0.7171	NPC278434
Intermediate Similarity	0.7163	NPC474177
Intermediate Similarity	0.7163	NPC88315

Drug Structure

NPD7825 OpenBabel08211712032D 56 59 0 0 1 0 0 0 0 0999 V2000 3.9641 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6887 1.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8966 2.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -2.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -2.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7377 1.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1535 3.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 -1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5933 2.6456 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2024 2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5000 0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 1.0000 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 -2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3364 3.3147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 2.5981 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 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2319 4.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 48 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 11 1 0 0 0 0 4 12 2 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 23 2 0 0 0 0 12 23 1 0 0 0 0 13 25 2 0 0 0 0 14 26 2 0 0 0 0 16 33 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 21 35 1 0 0 0 0 22 33 1 0 0 0 0 22 47 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 35 1 0 0 0 0 27 15 1 1 0 0 0 27 30 1 0 0 0 0 27 38 1 0 0 0 0 28 20 1 1 0 0 0 28 31 1 0 0 0 0 28 36 1 0 0 0 0 29 19 1 6 0 0 0 29 37 1 0 0 0 0 29 47 1 0 0 0 0 30 37 2 3 0 0 0 30 39 1 0 0 0 0 31 40 2 0 0 0 0 31 41 1 0 0 0 0 32 33 1 0 0 0 0 32 36 2 3 0 0 0 32 42 1 0 0 0 0 34 49 1 0 0 0 0 34 50 1 0 0 0 0 35 51 1 0 0 0 0 38 48 1 0 0 0 0 38 52 1 0 0 0 0 39 53 1 0 0 0 0 41 54 1 0 0 0 0 42 55 1 0 0 0 0 43 47 1 0 0 0 0 43 56 1 0 0 0 0 44 47 2 0 0 0 0 45 48 2 0 0 0 0 46 48 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC010135
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9810328
ChEBI
CAS Number

Drug Properties

Molecular Weight	703.28
ALogP	-4.2587
MLogP	3.44
XLogP	2.653
HDA	13
HBD	7
Rotatable Bonds	24
TPSA	245.95
RO5 Violation	3