NPASS drugs

Drug Information

Drug ID:	NPD7784
Drug Name:
Molecular Formula:	C33H36N2O12
Canonical SMILES:	NCCCC[C@@H](C(=O)OC(COc1cccc2c1c(=O)cc(o2)C(=O)OCC)COc1cccc2c1c(=O)cc(o2)C(=O)OCC)N
Standard InCHI:	InChI=1S/C33H36N2O12/c1-3-41-32(39)27-15-21(36)29-23(10-7-12-25(29)46-27)43-17-19(45-31(38)20(35)9-5-6-14-34)18-44-24-11-8-13-26-30(24)22(37)16-28(47-26)33(40)42-4-2/h7-8,10-13,15-16,19-20H,3-6,9,14,17-18,34-35H2,1-2H3/t20-/m0/s1
Standard InCHIKey:	NGJJDHCBOKNREV-FQEVSTJZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7784

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	190
0.1-0.2	985
0.2-0.3	3102
0.3-0.4	7711
0.4-0.5	5362
0.5-0.6	5340
0.6-0.7	5991
0.7-0.8	2207
0.8-0.85	2
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	0.8095	NPC117478
Intermediate Similarity	0.8	NPC321478
Intermediate Similarity	0.7953	NPC473516
Intermediate Similarity	0.795	NPC474037
Intermediate Similarity	0.7892	NPC164299
Intermediate Similarity	0.7836	NPC104677
Intermediate Similarity	0.7812	NPC72452
Intermediate Similarity	0.7812	NPC61546
Intermediate Similarity	0.7799	NPC66705
Intermediate Similarity	0.7798	NPC295650
Intermediate Similarity	0.7798	NPC474388
Intermediate Similarity	0.7798	NPC472535
Intermediate Similarity	0.7798	NPC474170
Intermediate Similarity	0.7784	NPC477941
Intermediate Similarity	0.7778	NPC136095
Intermediate Similarity	0.7771	NPC475214
Intermediate Similarity	0.7765	NPC473241
Intermediate Similarity	0.7765	NPC471746
Intermediate Similarity	0.7746	NPC259957
Intermediate Similarity	0.7746	NPC85707
Intermediate Similarity	0.7746	NPC159579
Intermediate Similarity	0.7746	NPC224530
Intermediate Similarity	0.7746	NPC48093
Intermediate Similarity	0.7746	NPC216496
Intermediate Similarity	0.7746	NPC129217
Intermediate Similarity	0.7742	NPC264428
Intermediate Similarity	0.7742	NPC41721
Intermediate Similarity	0.774	NPC92815
Intermediate Similarity	0.7738	NPC177839
Intermediate Similarity	0.7719	NPC257277
Intermediate Similarity	0.7711	NPC153758
Intermediate Similarity	0.7707	NPC228184
Intermediate Similarity	0.7702	NPC254741
Intermediate Similarity	0.7701	NPC27942
Intermediate Similarity	0.7697	NPC11847
Intermediate Similarity	0.7697	NPC101399
Intermediate Similarity	0.7697	NPC470216
Intermediate Similarity	0.7697	NPC217822
Intermediate Similarity	0.7697	NPC221288
Intermediate Similarity	0.7697	NPC59522
Intermediate Similarity	0.7697	NPC474522
Intermediate Similarity	0.7688	NPC477164
Intermediate Similarity	0.7688	NPC125269
Intermediate Similarity	0.7684	NPC476180
Intermediate Similarity	0.7673	NPC101294
Intermediate Similarity	0.7673	NPC473655
Intermediate Similarity	0.767	NPC64425
Intermediate Similarity	0.7665	NPC299923
Intermediate Similarity	0.7665	NPC218300
Intermediate Similarity	0.7665	NPC282335
Intermediate Similarity	0.7665	NPC129650
Intermediate Similarity	0.7661	NPC34725
Intermediate Similarity	0.7661	NPC276059
Intermediate Similarity	0.7661	NPC122623
Intermediate Similarity	0.7661	NPC241774
Intermediate Similarity	0.7657	NPC121703
Intermediate Similarity	0.7654	NPC103001
Intermediate Similarity	0.7651	NPC171656
Intermediate Similarity	0.7644	NPC282169
Intermediate Similarity	0.764	NPC209550
Intermediate Similarity	0.764	NPC280642
Intermediate Similarity	0.764	NPC218161
Intermediate Similarity	0.764	NPC469344
Intermediate Similarity	0.764	NPC475434
Intermediate Similarity	0.764	NPC96605
Intermediate Similarity	0.764	NPC188815
Intermediate Similarity	0.764	NPC164704
Intermediate Similarity	0.764	NPC99854
Intermediate Similarity	0.764	NPC138990
Intermediate Similarity	0.764	NPC277532
Intermediate Similarity	0.764	NPC175429
Intermediate Similarity	0.764	NPC470712
Intermediate Similarity	0.763	NPC41121
Intermediate Similarity	0.763	NPC320283
Intermediate Similarity	0.763	NPC472459
Intermediate Similarity	0.763	NPC111929
Intermediate Similarity	0.763	NPC43761
Intermediate Similarity	0.7622	NPC472409
Intermediate Similarity	0.7619	NPC211811
Intermediate Similarity	0.7614	NPC205824
Intermediate Similarity	0.7614	NPC139060
Intermediate Similarity	0.7614	NPC85751
Intermediate Similarity	0.7614	NPC72016
Intermediate Similarity	0.7614	NPC19240
Intermediate Similarity	0.7614	NPC280893
Intermediate Similarity	0.7614	NPC129264
Intermediate Similarity	0.7614	NPC475369
Intermediate Similarity	0.761	NPC278556
Intermediate Similarity	0.761	NPC284424
Intermediate Similarity	0.7607	NPC276905
Intermediate Similarity	0.7607	NPC17848
Intermediate Similarity	0.7605	NPC310259
Intermediate Similarity	0.7602	NPC236756
Intermediate Similarity	0.7602	NPC311579
Intermediate Similarity	0.76	NPC244875
Intermediate Similarity	0.76	NPC475144
Intermediate Similarity	0.76	NPC414831
Intermediate Similarity	0.76	NPC240306
Intermediate Similarity	0.7598	NPC476370
Intermediate Similarity	0.7598	NPC470714
Intermediate Similarity	0.7598	NPC470715
Intermediate Similarity	0.7598	NPC470716
Intermediate Similarity	0.7576	NPC136840
Intermediate Similarity	0.7576	NPC262094
Intermediate Similarity	0.7576	NPC90582
Intermediate Similarity	0.7576	NPC24075
Intermediate Similarity	0.7576	NPC52576
Intermediate Similarity	0.7572	NPC197304
Intermediate Similarity	0.7572	NPC54802
Intermediate Similarity	0.7572	NPC77672
Intermediate Similarity	0.7572	NPC182634
Intermediate Similarity	0.7572	NPC78263
Intermediate Similarity	0.7572	NPC135391
Intermediate Similarity	0.7572	NPC108831
Intermediate Similarity	0.7572	NPC133671
Intermediate Similarity	0.7571	NPC142142
Intermediate Similarity	0.7571	NPC11432
Intermediate Similarity	0.7571	NPC189564
Intermediate Similarity	0.7571	NPC32641
Intermediate Similarity	0.7571	NPC221342
Intermediate Similarity	0.7571	NPC477613
Intermediate Similarity	0.7571	NPC186816
Intermediate Similarity	0.7571	NPC256188
Intermediate Similarity	0.7571	NPC476470
Intermediate Similarity	0.7571	NPC12013
Intermediate Similarity	0.7571	NPC203145
Intermediate Similarity	0.7569	NPC231787
Intermediate Similarity	0.7561	NPC11566
Intermediate Similarity	0.756	NPC471285
Intermediate Similarity	0.7558	NPC304745
Intermediate Similarity	0.7558	NPC470681
Intermediate Similarity	0.7558	NPC111341
Intermediate Similarity	0.7557	NPC80068
Intermediate Similarity	0.7556	NPC476374
Intermediate Similarity	0.7546	NPC259685
Intermediate Similarity	0.7546	NPC253616
Intermediate Similarity	0.7546	NPC157855
Intermediate Similarity	0.7545	NPC179970
Intermediate Similarity	0.7545	NPC294365
Intermediate Similarity	0.7545	NPC319752
Intermediate Similarity	0.7545	NPC471590
Intermediate Similarity	0.7543	NPC116458
Intermediate Similarity	0.7543	NPC215710
Intermediate Similarity	0.7543	NPC265885
Intermediate Similarity	0.7543	NPC253788
Intermediate Similarity	0.7543	NPC246943
Intermediate Similarity	0.7543	NPC101636
Intermediate Similarity	0.7543	NPC139320
Intermediate Similarity	0.7543	NPC473438
Intermediate Similarity	0.7543	NPC276377
Intermediate Similarity	0.7543	NPC181465
Intermediate Similarity	0.7543	NPC163242
Intermediate Similarity	0.7543	NPC249281
Intermediate Similarity	0.7543	NPC173582
Intermediate Similarity	0.7543	NPC112418
Intermediate Similarity	0.7543	NPC476215
Intermediate Similarity	0.753	NPC17760
Intermediate Similarity	0.7529	NPC201547
Intermediate Similarity	0.7529	NPC189270
Intermediate Similarity	0.7529	NPC5840
Intermediate Similarity	0.7529	NPC259058
Intermediate Similarity	0.7516	NPC292998
Intermediate Similarity	0.7516	NPC223354
Intermediate Similarity	0.7515	NPC103904
Intermediate Similarity	0.7515	NPC160821
Intermediate Similarity	0.7515	NPC269652
Intermediate Similarity	0.7515	NPC281207
Intermediate Similarity	0.7515	NPC146679
Intermediate Similarity	0.7515	NPC230285
Intermediate Similarity	0.7515	NPC103342
Intermediate Similarity	0.7515	NPC59951
Intermediate Similarity	0.7515	NPC132592
Intermediate Similarity	0.7515	NPC184536
Intermediate Similarity	0.7514	NPC135358
Intermediate Similarity	0.7514	NPC470625
Intermediate Similarity	0.7514	NPC45165
Intermediate Similarity	0.7514	NPC289667
Intermediate Similarity	0.7514	NPC248299
Intermediate Similarity	0.7514	NPC323593
Intermediate Similarity	0.7514	NPC76831
Intermediate Similarity	0.7514	NPC307938
Intermediate Similarity	0.7514	NPC295613
Intermediate Similarity	0.7514	NPC292929
Intermediate Similarity	0.7514	NPC203500
Intermediate Similarity	0.7514	NPC287889
Intermediate Similarity	0.7514	NPC473657
Intermediate Similarity	0.7514	NPC474983
Intermediate Similarity	0.75	NPC293286
Intermediate Similarity	0.75	NPC150164
Intermediate Similarity	0.75	NPC88983
Intermediate Similarity	0.75	NPC471745
Intermediate Similarity	0.75	NPC298171
Intermediate Similarity	0.75	NPC474161
Intermediate Similarity	0.75	NPC476088
Intermediate Similarity	0.75	NPC268193
Intermediate Similarity	0.75	NPC186507
Intermediate Similarity	0.7486	NPC187379
Intermediate Similarity	0.7486	NPC304741
Intermediate Similarity	0.7486	NPC5319
Intermediate Similarity	0.7486	NPC471744

Drug Structure

NPD7784 OpenBabel08211712032D 51 54 0 0 1 0 0 0 0 0999 V2000 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -7.5000 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 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 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 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 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 -6.0622 -8.5000 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 -1.7321 0.0000 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 -2.5981 -2.5000 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 -5.5000 0.0000 C 0 0 1 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 -1.7321 -1.0000 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 -0.8660 -2.5000 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 -0.0000 -1.0000 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 -0.8660 0.5000 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 -0.8660 -1.5000 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 -5.1962 3.0000 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 -6.9282 -9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 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 -3.4641 -4.0000 0.0000 O 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 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -10.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -7.0000 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 3 1 0 0 0 0 2 4 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 2 0 0 0 0 13 26 2 0 0 0 0 14 34 1 0 0 0 0 15 21 1 0 0 0 0 15 27 2 0 0 0 0 16 22 1 0 0 0 0 16 28 2 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 9 1 1 0 0 0 20 31 1 0 0 0 0 20 35 1 0 0 0 0 21 29 1 0 0 0 0 21 36 2 0 0 0 0 22 30 1 0 0 0 0 22 37 2 0 0 0 0 23 29 2 0 0 0 0 23 43 1 0 0 0 0 24 30 2 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 25 46 1 0 0 0 0 26 30 1 0 0 0 0 26 47 1 0 0 0 0 27 32 1 0 0 0 0 27 46 1 0 0 0 0 28 33 1 0 0 0 0 28 47 1 0 0 0 0 31 38 2 0 0 0 0 31 45 1 0 0 0 0 32 39 2 0 0 0 0 32 41 1 0 0 0 0 33 40 2 0 0 0 0 33 42 1 0 0 0 0 34 48 1 0 0 0 0 34 49 1 0 0 0 0 35 50 1 0 0 0 0 35 51 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004471
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	196639
ChEBI
CAS Number

Drug Properties

Molecular Weight	652.23
ALogP	-3.4198
MLogP	3.55
XLogP	3.225
HDA	10
HBD	2
Rotatable Bonds	23
TPSA	202
RO5 Violation	1