NPASS drugs

Drug Information

Drug ID:	NPD7958
Drug Name:
Molecular Formula:	C35H42N4O6
Canonical SMILES:	OC(=N[C@H](c1ccccc1)CN=C([C@@](Cc1c[nH]c2c1cccc2)(N=C(OC1C2CC3CC1CC(C2)C3)O)C)O)CCC(=O)O
Standard InCHI:	InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t21?,22?,24?,25?,29-,32?,35+/m0/s1
Standard InCHIKey:	FVQSSYMRZKLFDR-ZABPBAJSSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7958

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	207
0.1-0.2	1139
0.2-0.3	5154
0.3-0.4	17390
0.4-0.5	3801
0.5-0.6	1561
0.6-0.7	1174
0.7-0.8	434
0.8-0.85	27
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	0.8622	NPC323927
High Similarity	0.8608	NPC193761
High Similarity	0.8513	NPC476874
Intermediate Similarity	0.8457	NPC235684
Intermediate Similarity	0.835	NPC478158
Intermediate Similarity	0.8325	NPC478157
Intermediate Similarity	0.8317	NPC75634
Intermediate Similarity	0.8315	NPC314603
Intermediate Similarity	0.8297	NPC160105
Intermediate Similarity	0.8204	NPC281049
Intermediate Similarity	0.8191	NPC300688
Intermediate Similarity	0.8177	NPC321708
Intermediate Similarity	0.8152	NPC63751
Intermediate Similarity	0.8141	NPC155143
Intermediate Similarity	0.8138	NPC213468
Intermediate Similarity	0.8128	NPC267885
Intermediate Similarity	0.8098	NPC474561
Intermediate Similarity	0.8098	NPC49954
Intermediate Similarity	0.809	NPC475506
Intermediate Similarity	0.8087	NPC311276
Intermediate Similarity	0.8083	NPC213629
Intermediate Similarity	0.8081	NPC293917
Intermediate Similarity	0.8075	NPC203468
Intermediate Similarity	0.8075	NPC149155
Intermediate Similarity	0.8075	NPC110500
Intermediate Similarity	0.8073	NPC94752
Intermediate Similarity	0.8058	NPC313640
Intermediate Similarity	0.8042	NPC126709
Intermediate Similarity	0.8042	NPC248041
Intermediate Similarity	0.8042	NPC283219
Intermediate Similarity	0.799	NPC162860
Intermediate Similarity	0.799	NPC100321
Intermediate Similarity	0.7989	NPC59269
Intermediate Similarity	0.7989	NPC151939
Intermediate Similarity	0.7957	NPC201700
Intermediate Similarity	0.7957	NPC78020
Intermediate Similarity	0.795	NPC249150
Intermediate Similarity	0.795	NPC79129
Intermediate Similarity	0.795	NPC49196
Intermediate Similarity	0.795	NPC313985
Intermediate Similarity	0.795	NPC195461
Intermediate Similarity	0.795	NPC81654
Intermediate Similarity	0.794	NPC473640
Intermediate Similarity	0.7935	NPC282231
Intermediate Similarity	0.7934	NPC24370
Intermediate Similarity	0.7934	NPC319232
Intermediate Similarity	0.7925	NPC64216
Intermediate Similarity	0.7923	NPC54744
Intermediate Similarity	0.7903	NPC54988
Intermediate Similarity	0.7895	NPC145885
Intermediate Similarity	0.7895	NPC84827
Intermediate Similarity	0.7895	NPC14113
Intermediate Similarity	0.7892	NPC194640
Intermediate Similarity	0.7892	NPC54420
Intermediate Similarity	0.7887	NPC235885
Intermediate Similarity	0.7884	NPC469938
Intermediate Similarity	0.788	NPC279918
Intermediate Similarity	0.7869	NPC469762
Intermediate Similarity	0.7865	NPC71037
Intermediate Similarity	0.7857	NPC477714
Intermediate Similarity	0.7857	NPC75540
Intermediate Similarity	0.7857	NPC212376
Intermediate Similarity	0.7857	NPC80597
Intermediate Similarity	0.7857	NPC70922
Intermediate Similarity	0.7857	NPC211572
Intermediate Similarity	0.7857	NPC95783
Intermediate Similarity	0.785	NPC171317
Intermediate Similarity	0.785	NPC50503
Intermediate Similarity	0.785	NPC472762
Intermediate Similarity	0.7847	NPC204491
Intermediate Similarity	0.7847	NPC203614
Intermediate Similarity	0.7835	NPC280290
Intermediate Similarity	0.783	NPC473317
Intermediate Similarity	0.7824	NPC469358
Intermediate Similarity	0.7816	NPC107077
Intermediate Similarity	0.7816	NPC223791
Intermediate Similarity	0.7814	NPC469785
Intermediate Similarity	0.781	NPC477715
Intermediate Similarity	0.7804	NPC125597
Intermediate Similarity	0.7802	NPC259644
Intermediate Similarity	0.7802	NPC73952
Intermediate Similarity	0.7802	NPC469763
Intermediate Similarity	0.7802	NPC469760
Intermediate Similarity	0.7802	NPC469786
Intermediate Similarity	0.7802	NPC469765
Intermediate Similarity	0.7802	NPC25008
Intermediate Similarity	0.7796	NPC40779
Intermediate Similarity	0.7795	NPC315555
Intermediate Similarity	0.7794	NPC473376
Intermediate Similarity	0.7788	NPC110602
Intermediate Similarity	0.7788	NPC31385
Intermediate Similarity	0.7788	NPC75726
Intermediate Similarity	0.7772	NPC233936
Intermediate Similarity	0.776	NPC55772
Intermediate Similarity	0.7751	NPC229348
Intermediate Similarity	0.7746	NPC2395
Intermediate Similarity	0.774	NPC320968
Intermediate Similarity	0.7738	NPC478029
Intermediate Similarity	0.7727	NPC478028
Intermediate Similarity	0.7717	NPC323752
Intermediate Similarity	0.7704	NPC474707
Intermediate Similarity	0.7703	NPC87856
Intermediate Similarity	0.7703	NPC151976
Intermediate Similarity	0.7703	NPC207020
Intermediate Similarity	0.7696	NPC191382
Intermediate Similarity	0.7696	NPC56109
Intermediate Similarity	0.7692	NPC165495
Intermediate Similarity	0.7681	NPC314957
Intermediate Similarity	0.7678	NPC132211
Intermediate Similarity	0.7674	NPC266192
Intermediate Similarity	0.7667	NPC267965
Intermediate Similarity	0.7665	NPC317030
Intermediate Similarity	0.7662	NPC11445
Intermediate Similarity	0.7661	NPC326363
Intermediate Similarity	0.7653	NPC15102
Intermediate Similarity	0.765	NPC474177
Intermediate Similarity	0.7641	NPC163055
Intermediate Similarity	0.7638	NPC473763
Intermediate Similarity	0.7638	NPC117244
Intermediate Similarity	0.7628	NPC155444
Intermediate Similarity	0.7626	NPC175474
Intermediate Similarity	0.7626	NPC65215
Intermediate Similarity	0.7626	NPC173028
Intermediate Similarity	0.7624	NPC227582
Intermediate Similarity	0.7624	NPC156704
Intermediate Similarity	0.7617	NPC111275
Intermediate Similarity	0.7617	NPC68354
Intermediate Similarity	0.7617	NPC248454
Intermediate Similarity	0.7614	NPC62749
Intermediate Similarity	0.7612	NPC157828
Intermediate Similarity	0.7612	NPC181502
Intermediate Similarity	0.7612	NPC85066
Intermediate Similarity	0.7612	NPC195239
Intermediate Similarity	0.7608	NPC234999
Intermediate Similarity	0.7604	NPC267926
Intermediate Similarity	0.7602	NPC228835
Intermediate Similarity	0.7598	NPC252338
Intermediate Similarity	0.7598	NPC470497
Intermediate Similarity	0.7596	NPC258062
Intermediate Similarity	0.7596	NPC127677
Intermediate Similarity	0.7593	NPC147446
Intermediate Similarity	0.7586	NPC470499
Intermediate Similarity	0.7577	NPC219336
Intermediate Similarity	0.7576	NPC204565
Intermediate Similarity	0.7573	NPC98715
Intermediate Similarity	0.7569	NPC57690
Intermediate Similarity	0.7563	NPC163421
Intermediate Similarity	0.7563	NPC188387
Intermediate Similarity	0.7561	NPC300183
Intermediate Similarity	0.756	NPC271862
Intermediate Similarity	0.7558	NPC141428
Intermediate Similarity	0.7551	NPC139291
Intermediate Similarity	0.7551	NPC472108
Intermediate Similarity	0.755	NPC243716
Intermediate Similarity	0.7549	NPC74413
Intermediate Similarity	0.7548	NPC225821
Intermediate Similarity	0.7548	NPC46225
Intermediate Similarity	0.754	NPC230869
Intermediate Similarity	0.7538	NPC469896
Intermediate Similarity	0.7537	NPC262898
Intermediate Similarity	0.7536	NPC475778
Intermediate Similarity	0.7526	NPC183662
Intermediate Similarity	0.7526	NPC217372
Intermediate Similarity	0.7526	NPC15573
Intermediate Similarity	0.7525	NPC133366
Intermediate Similarity	0.7523	NPC325976
Intermediate Similarity	0.7513	NPC329688
Intermediate Similarity	0.7513	NPC37423
Intermediate Similarity	0.7513	NPC189812
Intermediate Similarity	0.7513	NPC275305
Intermediate Similarity	0.7512	NPC251936
Intermediate Similarity	0.75	NPC265576
Intermediate Similarity	0.75	NPC469501
Intermediate Similarity	0.75	NPC52557
Intermediate Similarity	0.75	NPC206967
Intermediate Similarity	0.75	NPC469470
Intermediate Similarity	0.7488	NPC179701
Intermediate Similarity	0.7487	NPC17059
Intermediate Similarity	0.7477	NPC70155
Intermediate Similarity	0.7473	NPC314372
Intermediate Similarity	0.7466	NPC290529
Intermediate Similarity	0.7464	NPC477065
Intermediate Similarity	0.7462	NPC472110
Intermediate Similarity	0.7462	NPC472109
Intermediate Similarity	0.7461	NPC472123
Intermediate Similarity	0.7453	NPC153980
Intermediate Similarity	0.7453	NPC6865
Intermediate Similarity	0.7451	NPC229332
Intermediate Similarity	0.7448	NPC194411
Intermediate Similarity	0.7442	NPC82070
Intermediate Similarity	0.744	NPC260900
Intermediate Similarity	0.7433	NPC285469
Intermediate Similarity	0.7432	NPC89987
Intermediate Similarity	0.7431	NPC475271
Intermediate Similarity	0.743	NPC471192
Intermediate Similarity	0.743	NPC476114
Intermediate Similarity	0.743	NPC74969
Intermediate Similarity	0.7426	NPC47190
Intermediate Similarity	0.7418	NPC234078
Intermediate Similarity	0.7418	NPC475602

Drug Structure

NPD7958 OpenBabel08211712032D 50 55 0 0 1 0 0 0 0 0999 V2000 0.5293 2.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 1.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3520 3.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 4.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4009 3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 5.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 -2.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3368 -2.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3322 -2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9348 -2.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 -2.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1883 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6377 -1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8368 3.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7435 4.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7342 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 -2.7560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6953 -2.5490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9348 -1.2560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2028 -1.2560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3368 3.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6578 4.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 5.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 -0.5006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7342 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 -3.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 -0.7560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6014 1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 4.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 2.5032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0004 5.5587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7342 1.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 -1.5019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 3.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 -3.8182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3368 -4.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 1.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 4.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3356 4.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1049 6.5532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 -0.5006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 -5.5503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9691 0.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 5.5069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 23 2 0 0 0 0 8 23 1 0 0 0 0 9 27 2 0 0 0 0 10 28 2 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 21 1 0 0 0 0 14 24 1 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 35 1 0 0 0 0 19 26 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 23 29 1 0 0 0 0 24 32 1 0 0 0 0 25 32 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 36 1 0 0 0 0 29 20 1 1 0 0 0 29 38 1 0 0 0 0 30 38 2 3 0 0 0 30 40 1 0 0 0 0 31 41 2 0 0 0 0 31 42 1 0 0 0 0 32 45 1 0 0 0 0 33 35 1 0 0 0 0 33 37 2 3 0 0 0 33 43 1 0 0 0 0 34 39 2 3 0 0 0 34 44 1 0 0 0 0 34 45 1 0 0 0 0 35 1 1 1 0 0 0 35 39 1 0 0 0 0 36 46 1 0 0 0 0 40 47 1 0 0 0 0 42 48 1 0 0 0 0 43 49 1 0 0 0 0 44 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012540; DNC012273
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	108186; 108187
ChEBI
CAS Number

Drug Properties

Molecular Weight	614.31
ALogP	-1.1467
MLogP	4.21
XLogP	7.612
HDA	10
HBD	5
Rotatable Bonds	18
TPSA	160.09
RO5 Violation	2