NPASS drugs

Drug Information

Drug ID:	NPD7947
Drug Name:
Molecular Formula:	C35H40N4O6
Canonical SMILES:	OC(=N[C@H](c1ccccc1)CN=C([C@@](Cc1c[nH]c2c1cccc2)(N=C(OC1C2CC3CC1CC(C2)C3)O)C)O)/C=C/C(=O)O
Standard InCHI:	InChI=1S/C35H40N4O6/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/h2-12,19,21-22,24-25,29,32,36H,13-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/b12-11+/t21?,22?,24?,25?,29-,32?,35+/m0/s1
Standard InCHIKey:	REMAMJQTIPBFTH-MYJPUEAFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7947

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	228
0.1-0.2	1167
0.2-0.3	5190
0.3-0.4	16289
0.4-0.5	4751
0.5-0.6	1557
0.6-0.7	1230
0.7-0.8	464
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	0.8426	NPC193761
Intermediate Similarity	0.835	NPC323927
Intermediate Similarity	0.8241	NPC476874
Intermediate Similarity	0.822	NPC280290
Intermediate Similarity	0.8207	NPC160105
Intermediate Similarity	0.8177	NPC235684
Intermediate Similarity	0.8128	NPC314603
Intermediate Similarity	0.8105	NPC300688
Intermediate Similarity	0.8088	NPC478158
Intermediate Similarity	0.8068	NPC478157
Intermediate Similarity	0.8065	NPC63751
Intermediate Similarity	0.8011	NPC474561
Intermediate Similarity	0.8011	NPC49954
Intermediate Similarity	0.8	NPC311276
Intermediate Similarity	0.7981	NPC235885
Intermediate Similarity	0.7971	NPC75634
Intermediate Similarity	0.7952	NPC281049
Intermediate Similarity	0.7944	NPC319232
Intermediate Similarity	0.7944	NPC24370
Intermediate Similarity	0.7943	NPC204491
Intermediate Similarity	0.7943	NPC203614
Intermediate Similarity	0.7908	NPC321708
Intermediate Similarity	0.7906	NPC59269
Intermediate Similarity	0.7906	NPC151939
Intermediate Similarity	0.7872	NPC201700
Intermediate Similarity	0.7868	NPC206967
Intermediate Similarity	0.7865	NPC213468
Intermediate Similarity	0.7864	NPC127677
Intermediate Similarity	0.7864	NPC258062
Intermediate Similarity	0.7853	NPC267885
Intermediate Similarity	0.7849	NPC282231
Intermediate Similarity	0.7843	NPC98715
Intermediate Similarity	0.784	NPC2395
Intermediate Similarity	0.784	NPC473317
Intermediate Similarity	0.7833	NPC475506
Intermediate Similarity	0.7826	NPC271862
Intermediate Similarity	0.7822	NPC100321
Intermediate Similarity	0.7819	NPC54988
Intermediate Similarity	0.7817	NPC213629
Intermediate Similarity	0.7816	NPC46225
Intermediate Similarity	0.7816	NPC225821
Intermediate Similarity	0.7814	NPC125597
Intermediate Similarity	0.7807	NPC194640
Intermediate Similarity	0.7806	NPC94752
Intermediate Similarity	0.7801	NPC110500
Intermediate Similarity	0.7801	NPC149155
Intermediate Similarity	0.7801	NPC203468
Intermediate Similarity	0.7799	NPC151976
Intermediate Similarity	0.7799	NPC87856
Intermediate Similarity	0.7796	NPC279918
Intermediate Similarity	0.7794	NPC155143
Intermediate Similarity	0.7784	NPC469762
Intermediate Similarity	0.7778	NPC95783
Intermediate Similarity	0.7773	NPC132211
Intermediate Similarity	0.7772	NPC80597
Intermediate Similarity	0.7772	NPC211572
Intermediate Similarity	0.7772	NPC248041
Intermediate Similarity	0.7772	NPC283219
Intermediate Similarity	0.7772	NPC126709
Intermediate Similarity	0.7772	NPC473640
Intermediate Similarity	0.7772	NPC70922
Intermediate Similarity	0.7772	NPC212376
Intermediate Similarity	0.7772	NPC75540
Intermediate Similarity	0.7762	NPC267965
Intermediate Similarity	0.775	NPC474177
Intermediate Similarity	0.7745	NPC300183
Intermediate Similarity	0.774	NPC162860
Intermediate Similarity	0.7734	NPC293917
Intermediate Similarity	0.773	NPC469785
Intermediate Similarity	0.7727	NPC323752
Intermediate Similarity	0.7725	NPC313640
Intermediate Similarity	0.7717	NPC73952
Intermediate Similarity	0.7717	NPC469765
Intermediate Similarity	0.7717	NPC259644
Intermediate Similarity	0.7717	NPC469760
Intermediate Similarity	0.7717	NPC469786
Intermediate Similarity	0.7717	NPC25008
Intermediate Similarity	0.7717	NPC469763
Intermediate Similarity	0.7714	NPC207020
Intermediate Similarity	0.7713	NPC40779
Intermediate Similarity	0.7711	NPC133366
Intermediate Similarity	0.7696	NPC313985
Intermediate Similarity	0.7696	NPC195461
Intermediate Similarity	0.7696	NPC249150
Intermediate Similarity	0.7696	NPC81654
Intermediate Similarity	0.7696	NPC49196
Intermediate Similarity	0.7696	NPC79129
Intermediate Similarity	0.7692	NPC233936
Intermediate Similarity	0.7685	NPC470499
Intermediate Similarity	0.7685	NPC265576
Intermediate Similarity	0.7684	NPC78020
Intermediate Similarity	0.7678	NPC54744
Intermediate Similarity	0.7673	NPC11445
Intermediate Similarity	0.7661	NPC476491
Intermediate Similarity	0.7661	NPC57690
Intermediate Similarity	0.7653	NPC469358
Intermediate Similarity	0.765	NPC141428
Intermediate Similarity	0.7644	NPC54420
Intermediate Similarity	0.7629	NPC145885
Intermediate Similarity	0.7629	NPC84827
Intermediate Similarity	0.7629	NPC14113
Intermediate Similarity	0.7626	NPC474707
Intermediate Similarity	0.7624	NPC195239
Intermediate Similarity	0.7624	NPC157828
Intermediate Similarity	0.7617	NPC469938
Intermediate Similarity	0.7617	NPC477714
Intermediate Similarity	0.7615	NPC472762
Intermediate Similarity	0.7609	NPC24678
Intermediate Similarity	0.7609	NPC105818
Intermediate Similarity	0.7608	NPC314957
Intermediate Similarity	0.7604	NPC470498
Intermediate Similarity	0.7602	NPC71037
Intermediate Similarity	0.7598	NPC50503
Intermediate Similarity	0.7598	NPC473747
Intermediate Similarity	0.7598	NPC171317
Intermediate Similarity	0.7591	NPC326363
Intermediate Similarity	0.759	NPC176199
Intermediate Similarity	0.759	NPC215795
Intermediate Similarity	0.7588	NPC317030
Intermediate Similarity	0.7576	NPC15102
Intermediate Similarity	0.7571	NPC107077
Intermediate Similarity	0.7571	NPC223791
Intermediate Similarity	0.757	NPC477715
Intermediate Similarity	0.7563	NPC163055
Intermediate Similarity	0.755	NPC65215
Intermediate Similarity	0.755	NPC173028
Intermediate Similarity	0.755	NPC46413
Intermediate Similarity	0.7549	NPC227582
Intermediate Similarity	0.7548	NPC473376
Intermediate Similarity	0.7547	NPC75726
Intermediate Similarity	0.7547	NPC31385
Intermediate Similarity	0.7547	NPC110602
Intermediate Similarity	0.7538	NPC68354
Intermediate Similarity	0.7538	NPC315555
Intermediate Similarity	0.7538	NPC248454
Intermediate Similarity	0.7536	NPC475422
Intermediate Similarity	0.7525	NPC165495
Intermediate Similarity	0.7525	NPC99666
Intermediate Similarity	0.7524	NPC475151
Intermediate Similarity	0.7524	NPC252338
Intermediate Similarity	0.7523	NPC64216
Intermediate Similarity	0.7523	NPC266192
Intermediate Similarity	0.7523	NPC147446
Intermediate Similarity	0.7512	NPC229348
Intermediate Similarity	0.7512	NPC471506
Intermediate Similarity	0.7512	NPC475288
Intermediate Similarity	0.75	NPC55772
Intermediate Similarity	0.75	NPC204565
Intermediate Similarity	0.75	NPC250129
Intermediate Similarity	0.75	NPC320968
Intermediate Similarity	0.7487	NPC188387
Intermediate Similarity	0.7487	NPC163421
Intermediate Similarity	0.7477	NPC97388
Intermediate Similarity	0.7476	NPC74413
Intermediate Similarity	0.7476	NPC473362
Intermediate Similarity	0.7476	NPC166492
Intermediate Similarity	0.7475	NPC472444
Intermediate Similarity	0.7475	NPC139291
Intermediate Similarity	0.7475	NPC472108
Intermediate Similarity	0.7474	NPC34508
Intermediate Similarity	0.7466	NPC191382
Intermediate Similarity	0.7466	NPC56109
Intermediate Similarity	0.7465	NPC153980
Intermediate Similarity	0.7465	NPC6865
Intermediate Similarity	0.7463	NPC156704
Intermediate Similarity	0.7462	NPC198339
Intermediate Similarity	0.746	NPC135141
Intermediate Similarity	0.746	NPC230869
Intermediate Similarity	0.746	NPC92796
Intermediate Similarity	0.7455	NPC325976
Intermediate Similarity	0.7455	NPC267926
Intermediate Similarity	0.7453	NPC475165
Intermediate Similarity	0.7442	NPC251936
Intermediate Similarity	0.7442	NPC471192
Intermediate Similarity	0.7442	NPC476114
Intermediate Similarity	0.7442	NPC74969
Intermediate Similarity	0.7441	NPC87755
Intermediate Similarity	0.744	NPC470497
Intermediate Similarity	0.7438	NPC47190
Intermediate Similarity	0.7436	NPC329688
Intermediate Similarity	0.7436	NPC189812
Intermediate Similarity	0.7436	NPC275305
Intermediate Similarity	0.7436	NPC37423
Intermediate Similarity	0.7435	NPC102423
Intermediate Similarity	0.7434	NPC478029
Intermediate Similarity	0.743	NPC234078
Intermediate Similarity	0.743	NPC221100
Intermediate Similarity	0.743	NPC473547
Intermediate Similarity	0.7426	NPC83111
Intermediate Similarity	0.7426	NPC469501
Intermediate Similarity	0.7426	NPC469470
Intermediate Similarity	0.7422	NPC478028
Intermediate Similarity	0.7421	NPC476492
Intermediate Similarity	0.7421	NPC131718
Intermediate Similarity	0.7418	NPC72956
Intermediate Similarity	0.7418	NPC82370
Intermediate Similarity	0.7415	NPC245916
Intermediate Similarity	0.7411	NPC472443
Intermediate Similarity	0.7411	NPC270009
Intermediate Similarity	0.7411	NPC70155

Drug Structure

NPD7947 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 2 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	DNC001097
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6439414
ChEBI
CAS Number

Drug Properties

Molecular Weight	612.29
ALogP	-0.9619
MLogP	4.21
XLogP	7.906
HDA	10
HBD	5
Rotatable Bonds	17
TPSA	160.09
RO5 Violation	2