NPASS drugs

Drug Information

Drug ID:	NPD7446
Drug Name:
Molecular Formula:	C30H33NO4
Canonical SMILES:	CCC/C(=NOC(c1ccccc1)c1ccccc1)/CC1CCc2c(C1)cccc2OCC(=O)O
Standard InCHI:	InChI=1S/C30H33NO4/c1-2-10-26(31-35-30(23-11-5-3-6-12-23)24-13-7-4-8-14-24)20-22-17-18-27-25(19-22)15-9-16-28(27)34-21-29(32)33/h3-9,11-16,22,30H,2,10,17-21H2,1H3,(H,32,33)/b31-26+
Standard InCHIKey:	XNRBBSJYERPMMB-GKPLWNPISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7446

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	146
0.1-0.2	995
0.2-0.3	1993
0.3-0.4	6047
0.4-0.5	7611
0.5-0.6	4898
0.6-0.7	8805
0.7-0.8	395
0.8-0.85	0
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	0.7755	NPC249425
Intermediate Similarity	0.7662	NPC186033
Intermediate Similarity	0.7619	NPC176590
Intermediate Similarity	0.7603	NPC128321
Intermediate Similarity	0.7582	NPC265335
Intermediate Similarity	0.7569	NPC476332
Intermediate Similarity	0.7569	NPC473464
Intermediate Similarity	0.755	NPC141023
Intermediate Similarity	0.7533	NPC189482
Intermediate Similarity	0.7516	NPC307205
Intermediate Similarity	0.7484	NPC95990
Intermediate Similarity	0.7469	NPC115203
Intermediate Similarity	0.7468	NPC132723
Intermediate Similarity	0.7468	NPC76032
Intermediate Similarity	0.7452	NPC474599
Intermediate Similarity	0.7451	NPC92932
Intermediate Similarity	0.7419	NPC79372
Intermediate Similarity	0.7419	NPC110699
Intermediate Similarity	0.7419	NPC106055
Intermediate Similarity	0.7419	NPC476191
Intermediate Similarity	0.7417	NPC73656
Intermediate Similarity	0.7405	NPC235195
Intermediate Similarity	0.7405	NPC19862
Intermediate Similarity	0.7391	NPC118000
Intermediate Similarity	0.7391	NPC205501
Intermediate Similarity	0.7391	NPC162976
Intermediate Similarity	0.7379	NPC475839
Intermediate Similarity	0.7378	NPC478161
Intermediate Similarity	0.7378	NPC478159
Intermediate Similarity	0.7375	NPC32017
Intermediate Similarity	0.7375	NPC96930
Intermediate Similarity	0.7372	NPC29599
Intermediate Similarity	0.7368	NPC211352
Intermediate Similarity	0.7358	NPC471608
Intermediate Similarity	0.7351	NPC153019
Intermediate Similarity	0.7346	NPC475718
Intermediate Similarity	0.7338	NPC120852
Intermediate Similarity	0.7338	NPC265515
Intermediate Similarity	0.7329	NPC292206
Intermediate Similarity	0.7329	NPC188997
Intermediate Similarity	0.7329	NPC273358
Intermediate Similarity	0.7329	NPC298647
Intermediate Similarity	0.7329	NPC474556
Intermediate Similarity	0.7329	NPC478058
Intermediate Similarity	0.7325	NPC131971
Intermediate Similarity	0.7321	NPC90984
Intermediate Similarity	0.732	NPC184269
Intermediate Similarity	0.732	NPC473054
Intermediate Similarity	0.731	NPC322569
Intermediate Similarity	0.7303	NPC27578
Intermediate Similarity	0.7303	NPC289624
Intermediate Similarity	0.7297	NPC228771
Intermediate Similarity	0.7297	NPC170749
Intermediate Similarity	0.7297	NPC266705
Intermediate Similarity	0.7297	NPC29008
Intermediate Similarity	0.7296	NPC86069
Intermediate Similarity	0.7296	NPC280717
Intermediate Similarity	0.7296	NPC271607
Intermediate Similarity	0.7296	NPC132771
Intermediate Similarity	0.729	NPC306365
Intermediate Similarity	0.7289	NPC125495
Intermediate Similarity	0.7286	NPC280760
Intermediate Similarity	0.7284	NPC145527
Intermediate Similarity	0.7284	NPC208785
Intermediate Similarity	0.7284	NPC470618
Intermediate Similarity	0.7284	NPC470619
Intermediate Similarity	0.7279	NPC261992
Intermediate Similarity	0.7279	NPC470887
Intermediate Similarity	0.7273	NPC15109
Intermediate Similarity	0.7273	NPC25648
Intermediate Similarity	0.7273	NPC11727
Intermediate Similarity	0.7267	NPC474856
Intermediate Similarity	0.7267	NPC307050
Intermediate Similarity	0.7267	NPC291326
Intermediate Similarity	0.7267	NPC474834
Intermediate Similarity	0.7267	NPC474795
Intermediate Similarity	0.7267	NPC47288
Intermediate Similarity	0.7267	NPC474940
Intermediate Similarity	0.7267	NPC159697
Intermediate Similarity	0.7267	NPC117788
Intermediate Similarity	0.7267	NPC130959
Intermediate Similarity	0.7267	NPC290902
Intermediate Similarity	0.7267	NPC303013
Intermediate Similarity	0.7267	NPC277458
Intermediate Similarity	0.7261	NPC138149
Intermediate Similarity	0.7256	NPC223720
Intermediate Similarity	0.7255	NPC138940
Intermediate Similarity	0.7255	NPC469610
Intermediate Similarity	0.725	NPC475872
Intermediate Similarity	0.7248	NPC134431
Intermediate Similarity	0.7248	NPC156854
Intermediate Similarity	0.7248	NPC17837
Intermediate Similarity	0.7248	NPC304630
Intermediate Similarity	0.7244	NPC260842
Intermediate Similarity	0.7239	NPC118033
Intermediate Similarity	0.7237	NPC472590
Intermediate Similarity	0.7237	NPC8899
Intermediate Similarity	0.7237	NPC258073
Intermediate Similarity	0.7233	NPC313414
Intermediate Similarity	0.7233	NPC471876
Intermediate Similarity	0.723	NPC248557
Intermediate Similarity	0.7226	NPC231163
Intermediate Similarity	0.7226	NPC318591
Intermediate Similarity	0.7222	NPC44452
Intermediate Similarity	0.7222	NPC474893
Intermediate Similarity	0.7222	NPC220006
Intermediate Similarity	0.7222	NPC475940
Intermediate Similarity	0.7222	NPC181452
Intermediate Similarity	0.7215	NPC20631
Intermediate Similarity	0.7215	NPC93640
Intermediate Similarity	0.7212	NPC268484
Intermediate Similarity	0.7211	NPC152946
Intermediate Similarity	0.7208	NPC471942
Intermediate Similarity	0.7208	NPC473107
Intermediate Similarity	0.72	NPC473993
Intermediate Similarity	0.72	NPC186889
Intermediate Similarity	0.7197	NPC76312
Intermediate Similarity	0.7197	NPC472794
Intermediate Similarity	0.7197	NPC473049
Intermediate Similarity	0.7195	NPC207675
Intermediate Similarity	0.7195	NPC475579
Intermediate Similarity	0.7195	NPC212699
Intermediate Similarity	0.7195	NPC473773
Intermediate Similarity	0.7195	NPC56635
Intermediate Similarity	0.7192	NPC212559
Intermediate Similarity	0.719	NPC469611
Intermediate Similarity	0.7188	NPC473909
Intermediate Similarity	0.7188	NPC274960
Intermediate Similarity	0.7188	NPC143120
Intermediate Similarity	0.7188	NPC43716
Intermediate Similarity	0.7188	NPC138915
Intermediate Similarity	0.7188	NPC163898
Intermediate Similarity	0.7188	NPC475719
Intermediate Similarity	0.7188	NPC101255
Intermediate Similarity	0.7188	NPC292256
Intermediate Similarity	0.7181	NPC133407
Intermediate Similarity	0.7181	NPC28476
Intermediate Similarity	0.7181	NPC9067
Intermediate Similarity	0.7176	NPC134047
Intermediate Similarity	0.7176	NPC272750
Intermediate Similarity	0.7176	NPC327694
Intermediate Similarity	0.7176	NPC223006
Intermediate Similarity	0.7176	NPC173729
Intermediate Similarity	0.7172	NPC98748
Intermediate Similarity	0.7171	NPC196193
Intermediate Similarity	0.7171	NPC473048
Intermediate Similarity	0.7171	NPC11089
Intermediate Similarity	0.7171	NPC475880
Intermediate Similarity	0.717	NPC163508
Intermediate Similarity	0.717	NPC173203
Intermediate Similarity	0.7162	NPC279379
Intermediate Similarity	0.7162	NPC474130
Intermediate Similarity	0.7161	NPC125579
Intermediate Similarity	0.7161	NPC93783
Intermediate Similarity	0.716	NPC478163
Intermediate Similarity	0.716	NPC177100
Intermediate Similarity	0.716	NPC139540
Intermediate Similarity	0.7152	NPC472792
Intermediate Similarity	0.7152	NPC475141
Intermediate Similarity	0.7152	NPC472791
Intermediate Similarity	0.7152	NPC470372
Intermediate Similarity	0.7152	NPC472523
Intermediate Similarity	0.7152	NPC205392
Intermediate Similarity	0.7152	NPC105942
Intermediate Similarity	0.7143	NPC268515
Intermediate Similarity	0.7143	NPC274454
Intermediate Similarity	0.7143	NPC475896
Intermediate Similarity	0.7143	NPC186800
Intermediate Similarity	0.7143	NPC215678
Intermediate Similarity	0.7143	NPC470667
Intermediate Similarity	0.7143	NPC478269
Intermediate Similarity	0.7143	NPC40222
Intermediate Similarity	0.7135	NPC318472
Intermediate Similarity	0.7135	NPC41689
Intermediate Similarity	0.7134	NPC475454
Intermediate Similarity	0.7134	NPC475890
Intermediate Similarity	0.7134	NPC475311
Intermediate Similarity	0.7134	NPC473579
Intermediate Similarity	0.7134	NPC473680
Intermediate Similarity	0.7134	NPC182249
Intermediate Similarity	0.7134	NPC472151
Intermediate Similarity	0.7133	NPC329272
Intermediate Similarity	0.7126	NPC7059
Intermediate Similarity	0.7126	NPC165483
Intermediate Similarity	0.7125	NPC471065
Intermediate Similarity	0.7125	NPC160378
Intermediate Similarity	0.7125	NPC15659
Intermediate Similarity	0.7125	NPC253015
Intermediate Similarity	0.7125	NPC304894
Intermediate Similarity	0.7125	NPC473108
Intermediate Similarity	0.7124	NPC284232
Intermediate Similarity	0.7124	NPC473309
Intermediate Similarity	0.7124	NPC282508
Intermediate Similarity	0.7123	NPC103916
Intermediate Similarity	0.7118	NPC326278
Intermediate Similarity	0.7118	NPC144557
Intermediate Similarity	0.7115	NPC474610
Intermediate Similarity	0.7115	NPC472800
Intermediate Similarity	0.7115	NPC77861
Intermediate Similarity	0.7115	NPC115861

Drug Structure

NPD7446 OpenBabel08211712022D 36 39 0 0 1 0 0 0 0 0999 V2000 -4.3301 -3.5000 0.0000 C 0 0 0 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 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 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 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 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 -5.1962 -2.0000 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 -4.3301 2.5000 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 -6.9282 1.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 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 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 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 -2.5981 -1.5000 0.0000 C 0 0 3 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 -6.0622 1.5000 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 -4.3301 -1.5000 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 -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 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 -5.1962 0.0000 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 1 2 1 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 26 1 0 0 0 0 11 23 2 0 0 0 0 12 23 1 0 0 0 0 13 24 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 28 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 27 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 21 29 1 0 0 0 0 21 34 1 0 0 0 0 23 30 1 0 0 0 0 24 30 1 0 0 0 0 25 27 2 0 0 0 0 26 31 2 0 0 0 0 27 28 1 0 0 0 0 28 34 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 35 1 0 0 0 0 31 35 1 0 0 0 0 33 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004153
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9847589
ChEBI
CAS Number

Drug Properties

Molecular Weight	471.24
ALogP	-0.7398
MLogP	4.21
XLogP	10.159
HDA	2
HBD	1
Rotatable Bonds	13
TPSA	68.12
RO5 Violation	2