NPASS drugs

Drug Information

Drug ID:	NPD7827
Drug Name:	F-14512
Molecular Formula:	C33H47N5O8
Canonical SMILES:	NCCCNCCCCNCCCNCC(=N[C@H]1[C@H]2COC(=O)[C@@H]2[C@@H](c2c1cc1OCOc1c2)c1cc(OC)c(c(c1)OC)O)O
Standard InCHI:	InChI=1S/C33H47N5O8/c1-42-26-13-20(14-27(43-2)32(26)40)29-21-15-24-25(46-19-45-24)16-22(21)31(23-18-44-33(41)30(23)29)38-28(39)17-37-12-6-11-36-9-4-3-8-35-10-5-7-34/h13-16,23,29-31,35-37,40H,3-12,17-19,34H2,1-2H3,(H,38,39)/t23-,29+,30-,31+/m0/s1
Standard InCHIKey:	NUZMJDHDPVKFJN-TYDXHICZSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7827

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	215
0.1-0.2	1072
0.2-0.3	2819
0.3-0.4	7829
0.4-0.5	5468
0.5-0.6	8210
0.6-0.7	4854
0.7-0.8	420
0.8-0.85	3
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	0.8071	NPC476576
Intermediate Similarity	0.8071	NPC186546
Intermediate Similarity	0.802	NPC230098
Intermediate Similarity	0.7933	NPC46990
Intermediate Similarity	0.7929	NPC57036
Intermediate Similarity	0.7923	NPC11708
Intermediate Similarity	0.7921	NPC281629
Intermediate Similarity	0.7861	NPC117717
Intermediate Similarity	0.785	NPC470642
Intermediate Similarity	0.7817	NPC477561
Intermediate Similarity	0.7817	NPC476574
Intermediate Similarity	0.7817	NPC312918
Intermediate Similarity	0.7817	NPC155442
Intermediate Similarity	0.7805	NPC469689
Intermediate Similarity	0.7805	NPC471031
Intermediate Similarity	0.7766	NPC30009
Intermediate Similarity	0.7766	NPC474745
Intermediate Similarity	0.7766	NPC103197
Intermediate Similarity	0.7761	NPC82763
Intermediate Similarity	0.7739	NPC474746
Intermediate Similarity	0.7739	NPC475981
Intermediate Similarity	0.7739	NPC135772
Intermediate Similarity	0.7737	NPC163527
Intermediate Similarity	0.7737	NPC181168
Intermediate Similarity	0.7737	NPC115281
Intermediate Similarity	0.7716	NPC474325
Intermediate Similarity	0.7703	NPC475768
Intermediate Similarity	0.7688	NPC275132
Intermediate Similarity	0.7677	NPC258695
Intermediate Similarity	0.7677	NPC470879
Intermediate Similarity	0.7677	NPC474507
Intermediate Similarity	0.7665	NPC237044
Intermediate Similarity	0.7656	NPC150943
Intermediate Similarity	0.7656	NPC91634
Intermediate Similarity	0.7656	NPC268718
Intermediate Similarity	0.7638	NPC32413
Intermediate Similarity	0.7638	NPC474506
Intermediate Similarity	0.7626	NPC23219
Intermediate Similarity	0.7619	NPC80472
Intermediate Similarity	0.7614	NPC304675
Intermediate Similarity	0.7576	NPC148709
Intermediate Similarity	0.7576	NPC173416
Intermediate Similarity	0.7576	NPC476577
Intermediate Similarity	0.7576	NPC112575
Intermediate Similarity	0.7574	NPC214116
Intermediate Similarity	0.756	NPC202771
Intermediate Similarity	0.756	NPC328700
Intermediate Similarity	0.756	NPC2173
Intermediate Similarity	0.756	NPC119818
Intermediate Similarity	0.7551	NPC474708
Intermediate Similarity	0.7543	NPC314743
Intermediate Similarity	0.7538	NPC116759
Intermediate Similarity	0.7538	NPC14294
Intermediate Similarity	0.7537	NPC29531
Intermediate Similarity	0.7525	NPC477558
Intermediate Similarity	0.7525	NPC128560
Intermediate Similarity	0.7525	NPC229166
Intermediate Similarity	0.7525	NPC199465
Intermediate Similarity	0.7525	NPC179240
Intermediate Similarity	0.7524	NPC33256
Intermediate Similarity	0.7524	NPC125924
Intermediate Similarity	0.7513	NPC185498
Intermediate Similarity	0.7512	NPC24260
Intermediate Similarity	0.7512	NPC476575
Intermediate Similarity	0.7512	NPC116284
Intermediate Similarity	0.75	NPC475845
Intermediate Similarity	0.75	NPC477695
Intermediate Similarity	0.75	NPC237946
Intermediate Similarity	0.75	NPC668
Intermediate Similarity	0.75	NPC174512
Intermediate Similarity	0.75	NPC32373
Intermediate Similarity	0.75	NPC474965
Intermediate Similarity	0.75	NPC293757
Intermediate Similarity	0.7488	NPC474661
Intermediate Similarity	0.7488	NPC124626
Intermediate Similarity	0.7488	NPC475919
Intermediate Similarity	0.7479	NPC319774
Intermediate Similarity	0.7476	NPC469815
Intermediate Similarity	0.7476	NPC469816
Intermediate Similarity	0.7468	NPC131258
Intermediate Similarity	0.7464	NPC475654
Intermediate Similarity	0.7463	NPC474607
Intermediate Similarity	0.7462	NPC477562
Intermediate Similarity	0.7462	NPC69712
Intermediate Similarity	0.7462	NPC474953
Intermediate Similarity	0.7462	NPC6152
Intermediate Similarity	0.7462	NPC26240
Intermediate Similarity	0.7461	NPC19947
Intermediate Similarity	0.7461	NPC207584
Intermediate Similarity	0.745	NPC148693
Intermediate Similarity	0.745	NPC294790
Intermediate Similarity	0.745	NPC320223
Intermediate Similarity	0.745	NPC118633
Intermediate Similarity	0.745	NPC114364
Intermediate Similarity	0.7449	NPC57812
Intermediate Similarity	0.7449	NPC474324
Intermediate Similarity	0.7437	NPC329969
Intermediate Similarity	0.7436	NPC152424
Intermediate Similarity	0.7436	NPC100465
Intermediate Similarity	0.7426	NPC474650
Intermediate Similarity	0.7424	NPC149090
Intermediate Similarity	0.7424	NPC239775
Intermediate Similarity	0.7424	NPC19520
Intermediate Similarity	0.7424	NPC231371
Intermediate Similarity	0.7421	NPC477700
Intermediate Similarity	0.7415	NPC11296
Intermediate Similarity	0.7415	NPC133864
Intermediate Similarity	0.7415	NPC48490
Intermediate Similarity	0.7415	NPC175890
Intermediate Similarity	0.7415	NPC82457
Intermediate Similarity	0.7415	NPC281581
Intermediate Similarity	0.7415	NPC274661
Intermediate Similarity	0.7413	NPC475794
Intermediate Similarity	0.7413	NPC267408
Intermediate Similarity	0.7407	NPC216223
Intermediate Similarity	0.7407	NPC145569
Intermediate Similarity	0.74	NPC474470
Intermediate Similarity	0.7394	NPC101755
Intermediate Similarity	0.7394	NPC65574
Intermediate Similarity	0.7394	NPC304687
Intermediate Similarity	0.7394	NPC104024
Intermediate Similarity	0.7394	NPC80230
Intermediate Similarity	0.7393	NPC286135
Intermediate Similarity	0.7387	NPC252156
Intermediate Similarity	0.7387	NPC477020
Intermediate Similarity	0.7387	NPC192135
Intermediate Similarity	0.7387	NPC66341
Intermediate Similarity	0.7385	NPC119910
Intermediate Similarity	0.7382	NPC477699
Intermediate Similarity	0.7381	NPC242728
Intermediate Similarity	0.7379	NPC60295
Intermediate Similarity	0.7379	NPC191132
Intermediate Similarity	0.7379	NPC475754
Intermediate Similarity	0.7379	NPC319549
Intermediate Similarity	0.7374	NPC152212
Intermediate Similarity	0.7374	NPC306475
Intermediate Similarity	0.7368	NPC215098
Intermediate Similarity	0.7368	NPC46744
Intermediate Similarity	0.7368	NPC50548
Intermediate Similarity	0.7368	NPC73020
Intermediate Similarity	0.7368	NPC14622
Intermediate Similarity	0.7368	NPC149505
Intermediate Similarity	0.7368	NPC124302
Intermediate Similarity	0.7368	NPC70290
Intermediate Similarity	0.736	NPC204947
Intermediate Similarity	0.736	NPC190332
Intermediate Similarity	0.736	NPC181653
Intermediate Similarity	0.7356	NPC470646
Intermediate Similarity	0.735	NPC187678
Intermediate Similarity	0.7347	NPC115624
Intermediate Similarity	0.7347	NPC288149
Intermediate Similarity	0.7344	NPC245948
Intermediate Similarity	0.7344	NPC178574
Intermediate Similarity	0.7344	NPC65591
Intermediate Similarity	0.7343	NPC94499
Intermediate Similarity	0.734	NPC248642
Intermediate Similarity	0.733	NPC32079
Intermediate Similarity	0.733	NPC13985
Intermediate Similarity	0.733	NPC210642
Intermediate Similarity	0.7327	NPC99179
Intermediate Similarity	0.7327	NPC126284
Intermediate Similarity	0.7327	NPC244554
Intermediate Similarity	0.7323	NPC182257
Intermediate Similarity	0.7323	NPC222531
Intermediate Similarity	0.7321	NPC234318
Intermediate Similarity	0.7321	NPC144314
Intermediate Similarity	0.732	NPC329837
Intermediate Similarity	0.7317	NPC162694
Intermediate Similarity	0.7316	NPC177476
Intermediate Similarity	0.7316	NPC262455
Intermediate Similarity	0.7313	NPC115343
Intermediate Similarity	0.7313	NPC1291
Intermediate Similarity	0.7308	NPC30182
Intermediate Similarity	0.7308	NPC478092
Intermediate Similarity	0.7308	NPC478091
Intermediate Similarity	0.7308	NPC471563
Intermediate Similarity	0.7308	NPC473589
Intermediate Similarity	0.7306	NPC136757
Intermediate Similarity	0.7304	NPC156576
Intermediate Similarity	0.73	NPC117911
Intermediate Similarity	0.73	NPC289743
Intermediate Similarity	0.73	NPC110374
Intermediate Similarity	0.7299	NPC226652
Intermediate Similarity	0.7299	NPC314100
Intermediate Similarity	0.7299	NPC120671
Intermediate Similarity	0.7299	NPC72788
Intermediate Similarity	0.7296	NPC96593
Intermediate Similarity	0.7295	NPC226708
Intermediate Similarity	0.7292	NPC473786
Intermediate Similarity	0.7286	NPC118274
Intermediate Similarity	0.7286	NPC168753
Intermediate Similarity	0.7282	NPC237579
Intermediate Similarity	0.7282	NPC283207
Intermediate Similarity	0.7282	NPC174122
Intermediate Similarity	0.7282	NPC64140
Intermediate Similarity	0.7277	NPC329816
Intermediate Similarity	0.7277	NPC24425
Intermediate Similarity	0.7273	NPC100566
Intermediate Similarity	0.7273	NPC149962
Intermediate Similarity	0.7273	NPC210918

Drug Structure

NPD7827 OpenBabel08211712032D 53 57 0 0 1 0 0 0 0 0999 V2000 -0.1932 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4670 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3331 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7350 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6010 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5418 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0029 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4049 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4049 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1991 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6010 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -4.0000 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 5.9540 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1991 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0651 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4670 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1932 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1932 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 20 2 0 0 0 0 13 26 1 0 0 0 0 14 20 1 0 0 0 0 14 27 2 0 0 0 0 15 21 2 0 0 0 0 15 24 1 0 0 0 0 16 22 2 0 0 0 0 16 25 1 0 0 0 0 17 28 1 0 0 0 0 17 37 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 31 1 0 0 0 0 23 18 1 6 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 32 2 0 0 0 0 26 42 1 0 0 0 0 27 32 1 0 0 0 0 27 43 1 0 0 0 0 28 38 2 3 0 0 0 28 39 1 0 0 0 0 29 20 1 1 0 0 0 29 30 1 0 0 0 0 30 33 1 1 0 0 0 31 38 1 6 0 0 0 32 40 1 0 0 0 0 33 41 2 0 0 0 0 33 44 1 0 0 0 0 34 47 1 0 0 0 0 34 48 1 0 0 0 0 35 49 1 0 0 0 0 36 50 1 0 0 0 0 37 51 1 0 0 0 0 39 52 1 0 0 0 0 40 53 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008738
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	641.34
ALogP	-4.9378
MLogP	3.66
XLogP	0.603
HDA	8
HBD	6
Rotatable Bonds	23
TPSA	178.15
RO5 Violation	2