NPASS drugs

Drug Information

Drug ID:	NPD7945
Drug Name:
Molecular Formula:	C35H40N2O6
Canonical SMILES:	CCOC(=O)Oc1ccc(cc1OC)/C=C/C=C/C(=NCCN1CCC(CC1)OC(c1ccccc1)c1ccccc1)O
Standard InCHI:	InChI=1S/C35H40N2O6/c1-3-41-35(39)43-31-19-18-27(26-32(31)40-2)12-10-11-17-33(38)36-22-25-37-23-20-30(21-24-37)42-34(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-19,26,30,34H,3,20-25H2,1-2H3,(H,36,38)/b12-10+,17-11+
Standard InCHIKey:	LUOUCHOLMUUZBO-SVSXJNCISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7945

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	131
0.1-0.2	978
0.2-0.3	2781
0.3-0.4	8996
0.4-0.5	4138
0.5-0.6	8275
0.6-0.7	4953
0.7-0.8	637
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	0.8038	NPC182119
Intermediate Similarity	0.7975	NPC470935
Intermediate Similarity	0.7975	NPC471032
Intermediate Similarity	0.7959	NPC301713
Intermediate Similarity	0.7935	NPC222039
Intermediate Similarity	0.7935	NPC100478
Intermediate Similarity	0.7898	NPC5462
Intermediate Similarity	0.7852	NPC147247
Intermediate Similarity	0.7852	NPC246974
Intermediate Similarity	0.7815	NPC214869
Intermediate Similarity	0.78	NPC470706
Intermediate Similarity	0.78	NPC195749
Intermediate Similarity	0.78	NPC52029
Intermediate Similarity	0.78	NPC35961
Intermediate Similarity	0.7792	NPC160607
Intermediate Similarity	0.7792	NPC204848
Intermediate Similarity	0.7792	NPC41473
Intermediate Similarity	0.7792	NPC312770
Intermediate Similarity	0.7792	NPC14600
Intermediate Similarity	0.7785	NPC99798
Intermediate Similarity	0.7785	NPC186898
Intermediate Similarity	0.7785	NPC157740
Intermediate Similarity	0.7785	NPC291449
Intermediate Similarity	0.7785	NPC41331
Intermediate Similarity	0.7771	NPC179250
Intermediate Similarity	0.7771	NPC50380
Intermediate Similarity	0.7748	NPC114102
Intermediate Similarity	0.7742	NPC299583
Intermediate Similarity	0.7733	NPC155838
Intermediate Similarity	0.7722	NPC144314
Intermediate Similarity	0.7718	NPC156944
Intermediate Similarity	0.7718	NPC251466
Intermediate Similarity	0.7712	NPC284855
Intermediate Similarity	0.7712	NPC282477
Intermediate Similarity	0.7688	NPC115144
Intermediate Similarity	0.7688	NPC277857
Intermediate Similarity	0.768	NPC50548
Intermediate Similarity	0.7667	NPC149962
Intermediate Similarity	0.7667	NPC251571
Intermediate Similarity	0.7651	NPC207541
Intermediate Similarity	0.7651	NPC152186
Intermediate Similarity	0.7651	NPC170583
Intermediate Similarity	0.7651	NPC182147
Intermediate Similarity	0.7651	NPC71105
Intermediate Similarity	0.7651	NPC246133
Intermediate Similarity	0.7637	NPC123859
Intermediate Similarity	0.7633	NPC90984
Intermediate Similarity	0.7607	NPC127402
Intermediate Similarity	0.7602	NPC476751
Intermediate Similarity	0.7602	NPC164608
Intermediate Similarity	0.7597	NPC473463
Intermediate Similarity	0.7584	NPC300955
Intermediate Similarity	0.7576	NPC107602
Intermediate Similarity	0.7564	NPC254610
Intermediate Similarity	0.7564	NPC193528
Intermediate Similarity	0.7561	NPC471073
Intermediate Similarity	0.7561	NPC270811
Intermediate Similarity	0.755	NPC191302
Intermediate Similarity	0.755	NPC153990
Intermediate Similarity	0.7547	NPC63628
Intermediate Similarity	0.7547	NPC178466
Intermediate Similarity	0.7546	NPC478189
Intermediate Similarity	0.7531	NPC475959
Intermediate Similarity	0.753	NPC25084
Intermediate Similarity	0.753	NPC247639
Intermediate Similarity	0.7529	NPC250846
Intermediate Similarity	0.7529	NPC42549
Intermediate Similarity	0.7529	NPC317272
Intermediate Similarity	0.7529	NPC256012
Intermediate Similarity	0.7529	NPC32064
Intermediate Similarity	0.7529	NPC240841
Intermediate Similarity	0.7529	NPC268503
Intermediate Similarity	0.7516	NPC132771
Intermediate Similarity	0.7515	NPC140915
Intermediate Similarity	0.7515	NPC197741
Intermediate Similarity	0.7515	NPC305700
Intermediate Similarity	0.7515	NPC18249
Intermediate Similarity	0.7515	NPC10221
Intermediate Similarity	0.7515	NPC187028
Intermediate Similarity	0.7514	NPC276120
Intermediate Similarity	0.75	NPC242728
Intermediate Similarity	0.75	NPC231884
Intermediate Similarity	0.75	NPC167944
Intermediate Similarity	0.75	NPC469977
Intermediate Similarity	0.75	NPC474560
Intermediate Similarity	0.75	NPC42793
Intermediate Similarity	0.7485	NPC139699
Intermediate Similarity	0.7485	NPC114659
Intermediate Similarity	0.7471	NPC238530
Intermediate Similarity	0.7471	NPC276944
Intermediate Similarity	0.7471	NPC232514
Intermediate Similarity	0.747	NPC216459
Intermediate Similarity	0.747	NPC138487
Intermediate Similarity	0.747	NPC76079
Intermediate Similarity	0.747	NPC41178
Intermediate Similarity	0.7469	NPC476151
Intermediate Similarity	0.7468	NPC118419
Intermediate Similarity	0.7455	NPC26601
Intermediate Similarity	0.7453	NPC185838
Intermediate Similarity	0.7453	NPC145304
Intermediate Similarity	0.7452	NPC252107
Intermediate Similarity	0.7452	NPC220923
Intermediate Similarity	0.7442	NPC66573
Intermediate Similarity	0.744	NPC216816
Intermediate Similarity	0.744	NPC111485
Intermediate Similarity	0.744	NPC329640
Intermediate Similarity	0.7436	NPC11147
Intermediate Similarity	0.7427	NPC329717
Intermediate Similarity	0.7425	NPC146288
Intermediate Similarity	0.7423	NPC135538
Intermediate Similarity	0.7423	NPC24233
Intermediate Similarity	0.7423	NPC147390
Intermediate Similarity	0.7423	NPC428
Intermediate Similarity	0.7423	NPC246587
Intermediate Similarity	0.7423	NPC476571
Intermediate Similarity	0.7421	NPC213206
Intermediate Similarity	0.7421	NPC474915
Intermediate Similarity	0.7421	NPC188163
Intermediate Similarity	0.7421	NPC328750
Intermediate Similarity	0.7414	NPC2314
Intermediate Similarity	0.7412	NPC233650
Intermediate Similarity	0.741	NPC207675
Intermediate Similarity	0.741	NPC212699
Intermediate Similarity	0.7407	NPC245974
Intermediate Similarity	0.7405	NPC231572
Intermediate Similarity	0.7405	NPC296898
Intermediate Similarity	0.7394	NPC476568
Intermediate Similarity	0.7391	NPC247298
Intermediate Similarity	0.7389	NPC174122
Intermediate Similarity	0.7389	NPC99078
Intermediate Similarity	0.7389	NPC64140
Intermediate Similarity	0.7378	NPC103379
Intermediate Similarity	0.7378	NPC211296
Intermediate Similarity	0.7378	NPC477565
Intermediate Similarity	0.7368	NPC169743
Intermediate Similarity	0.7368	NPC134858
Intermediate Similarity	0.7365	NPC54379
Intermediate Similarity	0.7365	NPC172765
Intermediate Similarity	0.7365	NPC278799
Intermediate Similarity	0.7365	NPC207757
Intermediate Similarity	0.7365	NPC110416
Intermediate Similarity	0.7365	NPC2413
Intermediate Similarity	0.7365	NPC127674
Intermediate Similarity	0.7365	NPC5238
Intermediate Similarity	0.7365	NPC276588
Intermediate Similarity	0.7365	NPC184026
Intermediate Similarity	0.7365	NPC469817
Intermediate Similarity	0.7365	NPC93593
Intermediate Similarity	0.7365	NPC295691
Intermediate Similarity	0.7365	NPC193949
Intermediate Similarity	0.7365	NPC263835
Intermediate Similarity	0.7365	NPC204828
Intermediate Similarity	0.7365	NPC39701
Intermediate Similarity	0.7365	NPC249797
Intermediate Similarity	0.7365	NPC189266
Intermediate Similarity	0.7362	NPC106295
Intermediate Similarity	0.7362	NPC253883
Intermediate Similarity	0.7362	NPC476144
Intermediate Similarity	0.7362	NPC51957
Intermediate Similarity	0.7362	NPC90844
Intermediate Similarity	0.7362	NPC95075
Intermediate Similarity	0.7362	NPC191376
Intermediate Similarity	0.7362	NPC210437
Intermediate Similarity	0.7362	NPC321505
Intermediate Similarity	0.7362	NPC16107
Intermediate Similarity	0.7362	NPC144863
Intermediate Similarity	0.7362	NPC179825
Intermediate Similarity	0.736	NPC138083
Intermediate Similarity	0.736	NPC229234
Intermediate Similarity	0.7358	NPC314682
Intermediate Similarity	0.7353	NPC60186
Intermediate Similarity	0.7349	NPC233029
Intermediate Similarity	0.7349	NPC148898
Intermediate Similarity	0.7349	NPC210148
Intermediate Similarity	0.7346	NPC313414
Intermediate Similarity	0.7342	NPC177035
Intermediate Similarity	0.7342	NPC52277
Intermediate Similarity	0.7342	NPC199459
Intermediate Similarity	0.7342	NPC225745
Intermediate Similarity	0.7342	NPC470707
Intermediate Similarity	0.7337	NPC234318
Intermediate Similarity	0.7333	NPC97221
Intermediate Similarity	0.7333	NPC192768
Intermediate Similarity	0.7333	NPC151895
Intermediate Similarity	0.7333	NPC88249
Intermediate Similarity	0.7333	NPC220858
Intermediate Similarity	0.7333	NPC274026
Intermediate Similarity	0.7333	NPC234069
Intermediate Similarity	0.733	NPC241704
Intermediate Similarity	0.7329	NPC128019
Intermediate Similarity	0.7329	NPC136860
Intermediate Similarity	0.7329	NPC476567
Intermediate Similarity	0.7325	NPC180647
Intermediate Similarity	0.7325	NPC136330
Intermediate Similarity	0.7325	NPC205178
Intermediate Similarity	0.7325	NPC251454
Intermediate Similarity	0.7325	NPC277042
Intermediate Similarity	0.7325	NPC230698
Intermediate Similarity	0.7325	NPC73883
Intermediate Similarity	0.7325	NPC255817

Drug Structure

NPD7945 OpenBabel08211712032D 44 47 0 0 1 0 0 0 0 0999 V2000 -2.5981 -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 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5885 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5885 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7224 3.5000 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 4.3301 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 12.1244 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7224 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 3.0000 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 1.7321 -1.0000 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 11.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 1.5000 0.0000 C 0 0 3 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 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 1.5000 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 6.9282 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 O 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 -0.8660 0.5000 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 12.1244 2.0000 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 6.9282 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 17 2 0 0 0 0 12 27 1 0 0 0 0 13 28 2 0 0 0 0 14 28 1 0 0 0 0 15 29 2 0 0 0 0 16 29 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 31 1 0 0 0 0 20 23 1 0 0 0 0 20 30 1 0 0 0 0 21 24 1 0 0 0 0 21 30 1 0 0 0 0 22 25 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 37 1 0 0 0 0 25 37 1 0 0 0 0 26 27 2 0 0 0 0 26 32 1 0 0 0 0 28 34 1 0 0 0 0 29 34 1 0 0 0 0 30 42 1 0 0 0 0 31 32 2 0 0 0 0 31 43 1 0 0 0 0 32 40 1 0 0 0 0 33 36 2 3 0 0 0 33 38 1 0 0 0 0 34 42 1 0 0 0 0 35 39 2 0 0 0 0 35 41 1 0 0 0 0 35 43 1 0 0 0 0 38 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000301; DCL000269
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6439232
ChEBI
CAS Number

Drug Properties

Molecular Weight	584.29
ALogP	0.5124
MLogP	4.43
XLogP	9.526
HDA	6
HBD	1
Rotatable Bonds	18
TPSA	89.82
RO5 Violation	2