NPASS drugs

Drug Information

Drug ID:	NPD6732
Drug Name:
Molecular Formula:	C27H25N3O4
Canonical SMILES:	OCC1OCCCn2cc(c3c2cccc3)C2=C(c3cn(CC1)c1ccccc31)C(=O)N=C2O
Standard InCHI:	InChI=1S/C27H25N3O4/c31-16-17-10-12-30-15-21(19-7-2-4-9-23(19)30)25-24(26(32)28-27(25)33)20-14-29(11-5-13-34-17)22-8-3-1-6-18(20)22/h1-4,6-9,14-15,17,31H,5,10-13,16H2,(H,28,32,33)
Standard InCHIKey:	XIFXMAQLEGCDQV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6732

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	251
0.1-0.2	1235
0.2-0.3	6605
0.3-0.4	13373
0.4-0.5	6021
0.5-0.6	1586
0.6-0.7	1481
0.7-0.8	331
0.8-0.85	6
0.85-0.9	1
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
High Similarity	0.8789	NPC131887
Intermediate Similarity	0.8333	NPC472285
Intermediate Similarity	0.8308	NPC67288
Intermediate Similarity	0.8214	NPC149708
Intermediate Similarity	0.8204	NPC264285
Intermediate Similarity	0.8141	NPC476073
Intermediate Similarity	0.8134	NPC16352
Intermediate Similarity	0.798	NPC227582
Intermediate Similarity	0.7927	NPC62510
Intermediate Similarity	0.79	NPC74413
Intermediate Similarity	0.7895	NPC64436
Intermediate Similarity	0.7892	NPC107836
Intermediate Similarity	0.7871	NPC260900
Intermediate Similarity	0.7861	NPC252338
Intermediate Similarity	0.7826	NPC82370
Intermediate Similarity	0.7822	NPC300183
Intermediate Similarity	0.7805	NPC46225
Intermediate Similarity	0.7788	NPC151976
Intermediate Similarity	0.7783	NPC328318
Intermediate Similarity	0.7783	NPC328596
Intermediate Similarity	0.7767	NPC127677
Intermediate Similarity	0.7762	NPC204491
Intermediate Similarity	0.776	NPC248462
Intermediate Similarity	0.7717	NPC70155
Intermediate Similarity	0.7714	NPC474412
Intermediate Similarity	0.7714	NPC478157
Intermediate Similarity	0.7704	NPC315555
Intermediate Similarity	0.7673	NPC474916
Intermediate Similarity	0.767	NPC317373
Intermediate Similarity	0.7659	NPC98715
Intermediate Similarity	0.7644	NPC478158
Intermediate Similarity	0.7644	NPC162860
Intermediate Similarity	0.7644	NPC78609
Intermediate Similarity	0.7639	NPC476818
Intermediate Similarity	0.7636	NPC220852
Intermediate Similarity	0.7633	NPC225821
Intermediate Similarity	0.7626	NPC321708
Intermediate Similarity	0.7621	NPC327592
Intermediate Similarity	0.7619	NPC87856
Intermediate Similarity	0.7617	NPC111275
Intermediate Similarity	0.7617	NPC276657
Intermediate Similarity	0.7613	NPC285343
Intermediate Similarity	0.761	NPC57398
Intermediate Similarity	0.761	NPC193761
Intermediate Similarity	0.7596	NPC258062
Intermediate Similarity	0.7594	NPC36405
Intermediate Similarity	0.7594	NPC203614
Intermediate Similarity	0.7588	NPC154339
Intermediate Similarity	0.7583	NPC317752
Intermediate Similarity	0.7583	NPC267965
Intermediate Similarity	0.7562	NPC267343
Intermediate Similarity	0.756	NPC271862
Intermediate Similarity	0.7551	NPC469358
Intermediate Similarity	0.7549	NPC474767
Intermediate Similarity	0.7548	NPC54420
Intermediate Similarity	0.7538	NPC15840
Intermediate Similarity	0.7536	NPC318299
Intermediate Similarity	0.7524	NPC476874
Intermediate Similarity	0.7513	NPC472119
Intermediate Similarity	0.7512	NPC132211
Intermediate Similarity	0.75	NPC113626
Intermediate Similarity	0.75	NPC2395
Intermediate Similarity	0.75	NPC229348
Intermediate Similarity	0.75	NPC71037
Intermediate Similarity	0.75	NPC102008
Intermediate Similarity	0.7477	NPC235885
Intermediate Similarity	0.7477	NPC141428
Intermediate Similarity	0.7475	NPC188387
Intermediate Similarity	0.7475	NPC163421
Intermediate Similarity	0.7463	NPC476460
Intermediate Similarity	0.7455	NPC15801
Intermediate Similarity	0.7449	NPC24864
Intermediate Similarity	0.7437	NPC62749
Intermediate Similarity	0.7432	NPC63031
Intermediate Similarity	0.7432	NPC89987
Intermediate Similarity	0.7431	NPC229893
Intermediate Similarity	0.7429	NPC314957
Intermediate Similarity	0.7418	NPC282247
Intermediate Similarity	0.7416	NPC238457
Intermediate Similarity	0.7415	NPC470499
Intermediate Similarity	0.7409	NPC57690
Intermediate Similarity	0.74	NPC17059
Intermediate Similarity	0.74	NPC472323
Intermediate Similarity	0.7389	NPC472207
Intermediate Similarity	0.7387	NPC474877
Intermediate Similarity	0.7387	NPC475969
Intermediate Similarity	0.7387	NPC475859
Intermediate Similarity	0.7381	NPC88008
Intermediate Similarity	0.7378	NPC28945
Intermediate Similarity	0.7376	NPC473763
Intermediate Similarity	0.7376	NPC117244
Intermediate Similarity	0.7374	NPC159125
Intermediate Similarity	0.7364	NPC24370
Intermediate Similarity	0.7364	NPC319232
Intermediate Similarity	0.7352	NPC147446
Intermediate Similarity	0.735	NPC66210
Intermediate Similarity	0.7347	NPC234987
Intermediate Similarity	0.7343	NPC470497
Intermediate Similarity	0.7342	NPC470729
Intermediate Similarity	0.7342	NPC477175
Intermediate Similarity	0.7342	NPC477176
Intermediate Similarity	0.7342	NPC470730
Intermediate Similarity	0.7337	NPC207851
Intermediate Similarity	0.7336	NPC31700
Intermediate Similarity	0.7333	NPC469938
Intermediate Similarity	0.733	NPC472284
Intermediate Similarity	0.733	NPC212213
Intermediate Similarity	0.7327	NPC83111
Intermediate Similarity	0.7321	NPC63279
Intermediate Similarity	0.7321	NPC323752
Intermediate Similarity	0.7321	NPC200836
Intermediate Similarity	0.7315	NPC312645
Intermediate Similarity	0.7313	NPC278434
Intermediate Similarity	0.731	NPC55772
Intermediate Similarity	0.7309	NPC477177
Intermediate Similarity	0.7308	NPC475506
Intermediate Similarity	0.73	NPC472107
Intermediate Similarity	0.73	NPC282103
Intermediate Similarity	0.73	NPC308931
Intermediate Similarity	0.73	NPC99939
Intermediate Similarity	0.73	NPC15102
Intermediate Similarity	0.73	NPC79062
Intermediate Similarity	0.7299	NPC244741
Intermediate Similarity	0.7299	NPC53344
Intermediate Similarity	0.7297	NPC33949
Intermediate Similarity	0.729	NPC75634
Intermediate Similarity	0.729	NPC207020
Intermediate Similarity	0.7289	NPC297642
Intermediate Similarity	0.7289	NPC263937
Intermediate Similarity	0.7289	NPC94428
Intermediate Similarity	0.7281	NPC281049
Intermediate Similarity	0.7277	NPC165743
Intermediate Similarity	0.7277	NPC209917
Intermediate Similarity	0.7277	NPC75544
Intermediate Similarity	0.7273	NPC155143
Intermediate Similarity	0.7273	NPC211813
Intermediate Similarity	0.7269	NPC1203
Intermediate Similarity	0.7268	NPC157828
Intermediate Similarity	0.7268	NPC195239
Intermediate Similarity	0.7264	NPC478077
Intermediate Similarity	0.7264	NPC235684
Intermediate Similarity	0.7263	NPC92796
Intermediate Similarity	0.7263	NPC135141
Intermediate Similarity	0.7263	NPC230869
Intermediate Similarity	0.726	NPC213308
Intermediate Similarity	0.7259	NPC59269
Intermediate Similarity	0.7257	NPC477549
Intermediate Similarity	0.7256	NPC54744
Intermediate Similarity	0.7254	NPC114637
Intermediate Similarity	0.7254	NPC56233
Intermediate Similarity	0.7251	NPC472286
Intermediate Similarity	0.7251	NPC472287
Intermediate Similarity	0.725	NPC258480
Intermediate Similarity	0.724	NPC102423
Intermediate Similarity	0.724	NPC311276
Intermediate Similarity	0.7238	NPC475774
Intermediate Similarity	0.7238	NPC53144
Intermediate Similarity	0.7233	NPC11445
Intermediate Similarity	0.7233	NPC292361
Intermediate Similarity	0.723	NPC107077
Intermediate Similarity	0.723	NPC469743
Intermediate Similarity	0.723	NPC223791
Intermediate Similarity	0.7222	NPC141377
Intermediate Similarity	0.722	NPC304203
Intermediate Similarity	0.7216	NPC78020
Intermediate Similarity	0.7215	NPC478006
Intermediate Similarity	0.7212	NPC81535
Intermediate Similarity	0.7212	NPC316411
Intermediate Similarity	0.7212	NPC325976
Intermediate Similarity	0.7211	NPC129721
Intermediate Similarity	0.7208	NPC150048
Intermediate Similarity	0.7208	NPC203754
Intermediate Similarity	0.7207	NPC267926
Intermediate Similarity	0.7204	NPC314648
Intermediate Similarity	0.72	NPC472444
Intermediate Similarity	0.7195	NPC266192
Intermediate Similarity	0.7192	NPC213629
Intermediate Similarity	0.7191	NPC314882
Intermediate Similarity	0.7188	NPC326363
Intermediate Similarity	0.7186	NPC271792
Intermediate Similarity	0.7184	NPC289299
Intermediate Similarity	0.7184	NPC57994
Intermediate Similarity	0.7176	NPC89508
Intermediate Similarity	0.7176	NPC221100
Intermediate Similarity	0.7176	NPC234078
Intermediate Similarity	0.7175	NPC476491
Intermediate Similarity	0.7174	NPC17487
Intermediate Similarity	0.7174	NPC201831
Intermediate Similarity	0.7172	NPC326575
Intermediate Similarity	0.7171	NPC471448
Intermediate Similarity	0.7164	NPC470003
Intermediate Similarity	0.7163	NPC239954
Intermediate Similarity	0.7163	NPC171317
Intermediate Similarity	0.7163	NPC473640
Intermediate Similarity	0.7157	NPC110500
Intermediate Similarity	0.7157	NPC149155
Intermediate Similarity	0.7157	NPC469529
Intermediate Similarity	0.7157	NPC95783
Intermediate Similarity	0.7157	NPC203468
Intermediate Similarity	0.7156	NPC477715

Drug Structure

NPD6732 OpenBabel08211710072D 36 41 0 0 1 0 0 0 0 0999 V2000 3.0127 -1.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2013 0.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 -2.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6646 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 -3.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7015 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -3.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 -0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3094 -2.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0721 -3.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3094 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1652 -3.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 -2.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 -0.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9234 -3.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0919 -2.9363 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2807 -1.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 -0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3296 -1.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1652 -0.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2807 -2.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1284 -0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0721 -0.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 -0.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5525 -0.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3296 -2.9363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0919 -1.3183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -4.4897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 -0.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3129 0.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 -3.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6895 -5.0453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 0.2612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 18 2 0 0 0 0 7 19 2 0 0 0 0 8 22 2 0 0 0 0 9 23 2 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 34 1 0 0 0 0 14 20 2 0 0 0 0 14 29 1 0 0 0 0 15 21 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 32 1 0 0 0 0 27 28 1 0 0 0 0 27 33 2 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004264
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	15391529
ChEBI
CAS Number

Drug Properties

Molecular Weight	455.18
ALogP	-1.9427
MLogP	3.66
XLogP	3.997
HDA	7
HBD	2
Rotatable Bonds	3
TPSA	88.98
RO5 Violation	0