NPASS drugs

Drug Information

Drug ID:	NPD4606
Drug Name:
Molecular Formula:	C21H26N2O6
Canonical SMILES:	OC[C@@H](C(=Nc1cc(/C=Cc2cc(OC)c(c(c2)OC)OC)ccc1OC)O)N
Standard InCHI:	InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1
Standard InCHIKey:	IXWNTLSTOZFSCM-YVACAVLKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4606

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	199
0.1-0.2	1247
0.2-0.3	7050
0.3-0.4	5764
0.4-0.5	4993
0.5-0.6	8888
0.6-0.7	2640
0.7-0.8	108
0.8-0.85	1
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	0.8072	NPC235628
Intermediate Similarity	0.7862	NPC314113
Intermediate Similarity	0.7799	NPC296898
Intermediate Similarity	0.7719	NPC204179
Intermediate Similarity	0.7581	NPC314948
Intermediate Similarity	0.7578	NPC299583
Intermediate Similarity	0.7544	NPC306366
Intermediate Similarity	0.7516	NPC14600
Intermediate Similarity	0.7516	NPC312770
Intermediate Similarity	0.7516	NPC204848
Intermediate Similarity	0.7516	NPC41473
Intermediate Similarity	0.7516	NPC160607
Intermediate Similarity	0.75	NPC329837
Intermediate Similarity	0.7487	NPC478049
Intermediate Similarity	0.7468	NPC313466
Intermediate Similarity	0.7456	NPC127402
Intermediate Similarity	0.7453	NPC126637
Intermediate Similarity	0.7432	NPC219170
Intermediate Similarity	0.7432	NPC180253
Intermediate Similarity	0.7423	NPC477838
Intermediate Similarity	0.7423	NPC477837
Intermediate Similarity	0.7418	NPC276060
Intermediate Similarity	0.7396	NPC473422
Intermediate Similarity	0.7389	NPC291847
Intermediate Similarity	0.7386	NPC68328
Intermediate Similarity	0.7374	NPC228040
Intermediate Similarity	0.7368	NPC10730
Intermediate Similarity	0.7368	NPC10875
Intermediate Similarity	0.7366	NPC294244
Intermediate Similarity	0.7358	NPC114102
Intermediate Similarity	0.7341	NPC231862
Intermediate Similarity	0.7326	NPC107602
Intermediate Similarity	0.7322	NPC313886
Intermediate Similarity	0.7321	NPC277857
Intermediate Similarity	0.7321	NPC115144
Intermediate Similarity	0.7308	NPC105513
Intermediate Similarity	0.7299	NPC57105
Intermediate Similarity	0.7297	NPC22928
Intermediate Similarity	0.7296	NPC52029
Intermediate Similarity	0.7296	NPC195749
Intermediate Similarity	0.7296	NPC35961
Intermediate Similarity	0.7278	NPC186898
Intermediate Similarity	0.725	NPC255550
Intermediate Similarity	0.725	NPC308885
Intermediate Similarity	0.7233	NPC155838
Intermediate Similarity	0.7222	NPC231371
Intermediate Similarity	0.7216	NPC247251
Intermediate Similarity	0.7216	NPC179250
Intermediate Similarity	0.7216	NPC50380
Intermediate Similarity	0.7215	NPC301713
Intermediate Similarity	0.7211	NPC272706
Intermediate Similarity	0.7209	NPC275027
Intermediate Similarity	0.7207	NPC225381
Intermediate Similarity	0.7205	NPC130595
Intermediate Similarity	0.7205	NPC93882
Intermediate Similarity	0.7205	NPC214869
Intermediate Similarity	0.7202	NPC473769
Intermediate Similarity	0.7188	NPC262641
Intermediate Similarity	0.7176	NPC471032
Intermediate Similarity	0.7176	NPC470935
Intermediate Similarity	0.7175	NPC314861
Intermediate Similarity	0.717	NPC251571
Intermediate Similarity	0.7161	NPC166759
Intermediate Similarity	0.716	NPC285078
Intermediate Similarity	0.716	NPC313737
Intermediate Similarity	0.716	NPC6854
Intermediate Similarity	0.7158	NPC260118
Intermediate Similarity	0.7151	NPC310894
Intermediate Similarity	0.7143	NPC316161
Intermediate Similarity	0.712	NPC192939
Intermediate Similarity	0.712	NPC215747
Intermediate Similarity	0.7117	NPC218530
Intermediate Similarity	0.7105	NPC29472
Intermediate Similarity	0.7104	NPC265383
Intermediate Similarity	0.7101	NPC5462
Intermediate Similarity	0.7099	NPC471953
Intermediate Similarity	0.7097	NPC474565
Intermediate Similarity	0.7089	NPC95733
Intermediate Similarity	0.7089	NPC62101
Intermediate Similarity	0.7081	NPC469829
Intermediate Similarity	0.707	NPC262253
Intermediate Similarity	0.707	NPC471314
Intermediate Similarity	0.707	NPC71579
Intermediate Similarity	0.707	NPC473411
Intermediate Similarity	0.707	NPC471315
Intermediate Similarity	0.7069	NPC112766
Intermediate Similarity	0.7063	NPC474119
Intermediate Similarity	0.7063	NPC242032
Intermediate Similarity	0.7062	NPC214368
Intermediate Similarity	0.7059	NPC123948
Intermediate Similarity	0.7044	NPC29477
Intermediate Similarity	0.7043	NPC28425
Intermediate Similarity	0.7037	NPC329595
Intermediate Similarity	0.7037	NPC326599
Intermediate Similarity	0.7035	NPC182119
Intermediate Similarity	0.7033	NPC168153
Intermediate Similarity	0.7027	NPC474507
Intermediate Similarity	0.7025	NPC282496
Intermediate Similarity	0.7025	NPC211218
Intermediate Similarity	0.7025	NPC233526
Intermediate Similarity	0.7021	NPC217294
Intermediate Similarity	0.7019	NPC470213
Intermediate Similarity	0.7019	NPC206615
Intermediate Similarity	0.7019	NPC98631
Intermediate Similarity	0.7019	NPC186843
Intermediate Similarity	0.7006	NPC189724
Intermediate Similarity	0.7006	NPC212850
Intermediate Similarity	0.7006	NPC83289
Intermediate Similarity	0.7	NPC110337
Remote Similarity	0.6989	NPC160931
Remote Similarity	0.6989	NPC119579
Remote Similarity	0.6989	NPC37205
Remote Similarity	0.6988	NPC254610
Remote Similarity	0.6975	NPC476968
Remote Similarity	0.6975	NPC202582
Remote Similarity	0.6975	NPC222004
Remote Similarity	0.6975	NPC470258
Remote Similarity	0.6975	NPC210623
Remote Similarity	0.6975	NPC273295
Remote Similarity	0.6975	NPC190629
Remote Similarity	0.6975	NPC218856
Remote Similarity	0.6975	NPC469951
Remote Similarity	0.6975	NPC170844
Remote Similarity	0.6975	NPC470706
Remote Similarity	0.6975	NPC226788
Remote Similarity	0.6975	NPC285339
Remote Similarity	0.6975	NPC469963
Remote Similarity	0.6975	NPC3439
Remote Similarity	0.697	NPC16249
Remote Similarity	0.6968	NPC63083
Remote Similarity	0.6963	NPC117717
Remote Similarity	0.6961	NPC204947
Remote Similarity	0.6957	NPC153990
Remote Similarity	0.6943	NPC199023
Remote Similarity	0.6937	NPC116907
Remote Similarity	0.6937	NPC251855
Remote Similarity	0.6937	NPC17943
Remote Similarity	0.6937	NPC57490
Remote Similarity	0.6937	NPC472093
Remote Similarity	0.6937	NPC117214
Remote Similarity	0.6937	NPC265483
Remote Similarity	0.6937	NPC475169
Remote Similarity	0.6937	NPC193544
Remote Similarity	0.6937	NPC298757
Remote Similarity	0.6937	NPC299584
Remote Similarity	0.6937	NPC221077
Remote Similarity	0.6937	NPC233410
Remote Similarity	0.6937	NPC208950
Remote Similarity	0.6937	NPC105925
Remote Similarity	0.6937	NPC82483
Remote Similarity	0.6937	NPC203133
Remote Similarity	0.6936	NPC207824
Remote Similarity	0.6936	NPC60538
Remote Similarity	0.6935	NPC311936
Remote Similarity	0.6933	NPC472338
Remote Similarity	0.6932	NPC70549
Remote Similarity	0.6923	NPC254625
Remote Similarity	0.6923	NPC475961
Remote Similarity	0.6923	NPC100478
Remote Similarity	0.6923	NPC222039
Remote Similarity	0.6919	NPC173416
Remote Similarity	0.6919	NPC148709
Remote Similarity	0.6919	NPC476577
Remote Similarity	0.6915	NPC471532
Remote Similarity	0.6914	NPC114124
Remote Similarity	0.6906	NPC198741
Remote Similarity	0.6906	NPC13916
Remote Similarity	0.6906	NPC264850
Remote Similarity	0.6906	NPC329717
Remote Similarity	0.6904	NPC473460
Remote Similarity	0.6903	NPC323948
Remote Similarity	0.6899	NPC75713
Remote Similarity	0.6897	NPC13397
Remote Similarity	0.6895	NPC296742
Remote Similarity	0.6894	NPC214406
Remote Similarity	0.6894	NPC223136
Remote Similarity	0.6894	NPC28730
Remote Similarity	0.6894	NPC44748
Remote Similarity	0.6894	NPC78974
Remote Similarity	0.6894	NPC103823
Remote Similarity	0.6894	NPC18924
Remote Similarity	0.689	NPC469625
Remote Similarity	0.689	NPC470096
Remote Similarity	0.689	NPC470095
Remote Similarity	0.689	NPC30043
Remote Similarity	0.689	NPC469613
Remote Similarity	0.689	NPC474017
Remote Similarity	0.689	NPC472597
Remote Similarity	0.6882	NPC178466
Remote Similarity	0.6882	NPC63628
Remote Similarity	0.6879	NPC160120
Remote Similarity	0.6879	NPC41801
Remote Similarity	0.6879	NPC247364
Remote Similarity	0.6879	NPC289330
Remote Similarity	0.6879	NPC232084
Remote Similarity	0.6879	NPC10932
Remote Similarity	0.6879	NPC229401
Remote Similarity	0.6879	NPC17388
Remote Similarity	0.6879	NPC53596
Remote Similarity	0.6879	NPC61516

Drug Structure

NPD4606 OpenBabel08211705262D 33 34 0 0 1 0 0 0 0 0999 V2000 6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 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 -1.7321 0.0000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -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 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 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 3.4641 4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 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 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 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 3.4641 6.0000 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 29 1 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 8 2 0 0 0 0 7 13 1 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 2 0 0 0 0 12 24 1 0 0 0 0 15 12 1 6 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 23 2 3 0 0 0 21 25 1 0 0 0 0 22 30 1 0 0 0 0 22 31 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002645
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918405
ChEBI
CAS Number

Drug Properties

Molecular Weight	402.18
ALogP	-1.1767
MLogP	2.89
XLogP	2.461
HDA	4
HBD	3
Rotatable Bonds	16
TPSA	115.76
RO5 Violation	0