NPASS drugs

Drug Information

Drug ID:	NPD5961
Drug Name:
Molecular Formula:	C24H29FN4O
Canonical SMILES:	Fc1ccc(cc1)[C@@H]1C[C@H](c2c1cccc2)N1CCN(CC1)CCN1CCN=C1O
Standard InCHI:	InChI=1S/C24H29FN4O/c25-19-7-5-18(6-8-19)22-17-23(21-4-2-1-3-20(21)22)28-14-11-27(12-15-28)13-16-29-10-9-26-24(29)30/h1-8,22-23H,9-17H2,(H,26,30)/t22-,23+/m0/s1
Standard InCHIKey:	GHAMYXPEZSUOCU-XZOQPEGZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5961

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	272
0.1-0.2	1470
0.2-0.3	9306
0.3-0.4	14414
0.4-0.5	4441
0.5-0.6	932
0.6-0.7	51
0.7-0.8	4
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	0.7434	NPC470926
Intermediate Similarity	0.7094	NPC108339
Intermediate Similarity	0.7094	NPC329430
Intermediate Similarity	0.7009	NPC322040
Remote Similarity	0.6992	NPC474695
Remote Similarity	0.6911	NPC469974
Remote Similarity	0.6891	NPC471319
Remote Similarity	0.6891	NPC471320
Remote Similarity	0.6885	NPC239854
Remote Similarity	0.6726	NPC104070
Remote Similarity	0.6567	NPC264580
Remote Similarity	0.6544	NPC475915
Remote Similarity	0.6532	NPC474582
Remote Similarity	0.6466	NPC288232
Remote Similarity	0.6446	NPC7067
Remote Similarity	0.6423	NPC314192
Remote Similarity	0.641	NPC258046
Remote Similarity	0.6383	NPC478079
Remote Similarity	0.637	NPC192209
Remote Similarity	0.6349	NPC291610
Remote Similarity	0.6328	NPC473418
Remote Similarity	0.6293	NPC119677
Remote Similarity	0.6269	NPC246904
Remote Similarity	0.6242	NPC243162
Remote Similarity	0.6241	NPC79698
Remote Similarity	0.6239	NPC169016
Remote Similarity	0.6233	NPC313352
Remote Similarity	0.6232	NPC326232
Remote Similarity	0.6207	NPC32858
Remote Similarity	0.6207	NPC473962
Remote Similarity	0.6207	NPC194857
Remote Similarity	0.6179	NPC471309
Remote Similarity	0.6176	NPC470544
Remote Similarity	0.616	NPC311242
Remote Similarity	0.6143	NPC109151
Remote Similarity	0.6134	NPC203076
Remote Similarity	0.6131	NPC470545
Remote Similarity	0.6121	NPC231986
Remote Similarity	0.6106	NPC271642
Remote Similarity	0.6103	NPC473573
Remote Similarity	0.6087	NPC470546
Remote Similarity	0.6083	NPC473031
Remote Similarity	0.6074	NPC187036
Remote Similarity	0.6074	NPC296163
Remote Similarity	0.6071	NPC273830
Remote Similarity	0.6066	NPC316108
Remote Similarity	0.6061	NPC164802
Remote Similarity	0.6058	NPC313673
Remote Similarity	0.6048	NPC469330
Remote Similarity	0.6027	NPC126458
Remote Similarity	0.6018	NPC98976
Remote Similarity	0.6016	NPC469457
Remote Similarity	0.6015	NPC65855
Remote Similarity	0.6015	NPC292758
Remote Similarity	0.6	NPC40488
Remote Similarity	0.5986	NPC325479
Remote Similarity	0.5984	NPC470877
Remote Similarity	0.5971	NPC220698
Remote Similarity	0.5969	NPC329375
Remote Similarity	0.5959	NPC9856
Remote Similarity	0.5954	NPC167336
Remote Similarity	0.5952	NPC25565
Remote Similarity	0.5935	NPC74936
Remote Similarity	0.5935	NPC141139
Remote Similarity	0.5935	NPC78041
Remote Similarity	0.5935	NPC121872
Remote Similarity	0.5935	NPC159178
Remote Similarity	0.5935	NPC471307
Remote Similarity	0.5935	NPC209764
Remote Similarity	0.5931	NPC476950
Remote Similarity	0.5906	NPC475439
Remote Similarity	0.5906	NPC473501
Remote Similarity	0.5903	NPC52764
Remote Similarity	0.5897	NPC469735
Remote Similarity	0.5894	NPC132636
Remote Similarity	0.589	NPC473322
Remote Similarity	0.5874	NPC328683
Remote Similarity	0.5874	NPC283130
Remote Similarity	0.5873	NPC161972
Remote Similarity	0.5873	NPC303045
Remote Similarity	0.5871	NPC311330
Remote Similarity	0.5862	NPC477937
Remote Similarity	0.586	NPC212799
Remote Similarity	0.586	NPC469740
Remote Similarity	0.585	NPC200589
Remote Similarity	0.5845	NPC71684
Remote Similarity	0.5833	NPC133162
Remote Similarity	0.5823	NPC321617
Remote Similarity	0.582	NPC17497
Remote Similarity	0.582	NPC305602
Remote Similarity	0.5811	NPC255447
Remote Similarity	0.5806	NPC172128
Remote Similarity	0.5802	NPC474430
Remote Similarity	0.5796	NPC472100
Remote Similarity	0.5789	NPC191215
Remote Similarity	0.5789	NPC45033
Remote Similarity	0.5789	NPC274089
Remote Similarity	0.5782	NPC268763
Remote Similarity	0.5782	NPC66177
Remote Similarity	0.5782	NPC8305
Remote Similarity	0.5781	NPC472258
Remote Similarity	0.5779	NPC186284
Remote Similarity	0.5779	NPC22082
Remote Similarity	0.5775	NPC476990
Remote Similarity	0.5775	NPC200964
Remote Similarity	0.5772	NPC246913
Remote Similarity	0.5772	NPC53044
Remote Similarity	0.5769	NPC314114
Remote Similarity	0.576	NPC226438
Remote Similarity	0.5755	NPC101139
Remote Similarity	0.5753	NPC252794
Remote Similarity	0.575	NPC206592
Remote Similarity	0.5745	NPC320656
Remote Similarity	0.5743	NPC124802
Remote Similarity	0.5734	NPC202521
Remote Similarity	0.5733	NPC3202
Remote Similarity	0.5732	NPC116519
Remote Similarity	0.5726	NPC12857
Remote Similarity	0.5724	NPC478140
Remote Similarity	0.5723	NPC109787
Remote Similarity	0.5714	NPC143516
Remote Similarity	0.5714	NPC239357
Remote Similarity	0.5714	NPC285926
Remote Similarity	0.5714	NPC14672
Remote Similarity	0.5714	NPC315276
Remote Similarity	0.5705	NPC126859
Remote Similarity	0.5705	NPC89769
Remote Similarity	0.5705	NPC259665
Remote Similarity	0.5696	NPC264589
Remote Similarity	0.5695	NPC184437
Remote Similarity	0.5695	NPC132847
Remote Similarity	0.5694	NPC252878
Remote Similarity	0.5691	NPC60408
Remote Similarity	0.5691	NPC471638
Remote Similarity	0.5679	NPC478076
Remote Similarity	0.5676	NPC111428
Remote Similarity	0.5674	NPC313449
Remote Similarity	0.5672	NPC474973
Remote Similarity	0.5672	NPC130898
Remote Similarity	0.5672	NPC474804
Remote Similarity	0.5672	NPC471447
Remote Similarity	0.5669	NPC472103
Remote Similarity	0.5667	NPC14326
Remote Similarity	0.5664	NPC27833
Remote Similarity	0.5664	NPC263385
Remote Similarity	0.5655	NPC6975
Remote Similarity	0.5655	NPC46427
Remote Similarity	0.5652	NPC299134
Remote Similarity	0.5652	NPC66936
Remote Similarity	0.5645	NPC12429
Remote Similarity	0.5641	NPC98269
Remote Similarity	0.5641	NPC471516
Remote Similarity	0.5641	NPC325662
Remote Similarity	0.5639	NPC113326
Remote Similarity	0.5639	NPC88267
Remote Similarity	0.5639	NPC224610
Remote Similarity	0.5639	NPC194390
Remote Similarity	0.5638	NPC226662
Remote Similarity	0.5621	NPC471123
Remote Similarity	0.5621	NPC469462
Remote Similarity	0.5617	NPC469975
Remote Similarity	0.5616	NPC307020
Remote Similarity	0.5613	NPC211468
Remote Similarity	0.5613	NPC170170
Remote Similarity	0.5613	NPC219233
Remote Similarity	0.5613	NPC130251
Remote Similarity	0.561	NPC477156
Remote Similarity	0.561	NPC172937
Remote Similarity	0.561	NPC94167
Remote Similarity	0.561	NPC477157
Remote Similarity	0.5608	NPC145754
Remote Similarity	0.5603	NPC147957

Drug Structure

NPD5961 OpenBabel08211708292D 31 35 0 0 1 0 0 0 0 0999 V2000 6.7479 -2.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -3.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0158 -2.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 1.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3212 0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7032 2.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9904 1.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 -2.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6254 -0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9855 -2.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 0.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3431 0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6814 2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0158 -1.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6740 -0.0535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2727 -0.8626 0.0000 C 0 0 2 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 8.3505 2.9190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 -1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 -1.0705 0.0000 N 0 0 3 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 -1.5878 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 1.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 20 2 0 0 0 0 4 21 2 0 0 0 0 5 7 1 0 0 0 0 5 18 2 0 0 0 0 6 8 2 0 0 0 0 6 18 1 0 0 0 0 7 19 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 22 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 18 1 1 0 0 0 23 17 1 6 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC011870
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	65845
ChEBI
CAS Number

Drug Properties

Molecular Weight	408.23
ALogP	0.3745
MLogP	3.44
XLogP	5.458
HDA	5
HBD	1
Rotatable Bonds	7
TPSA	42.31
RO5 Violation	1