NPASS drugs

Drug Information

Drug ID:	NPD7794
Drug Name:
Molecular Formula:	C33H38N2O2
Canonical SMILES:	Cc1ccc(cc1)c1ccc2c(c1)C=C(CCC2)C(=[O+])[N-]c1ccc(cc1)C[N+](C1CCOCC1)(C)C
Standard InCHI:	InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1
Standard InCHIKey:	XNHZXMPLVSJQFK-UHFFFAOYSA-O
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7794

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	129
0.1-0.2	903
0.2-0.3	3338
0.3-0.4	12062
0.4-0.5	10927
0.5-0.6	3144
0.6-0.7	379
0.7-0.8	8
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	0.7222	NPC226143
Intermediate Similarity	0.7202	NPC473484
Intermediate Similarity	0.7195	NPC104345
Intermediate Similarity	0.7168	NPC286994
Intermediate Similarity	0.7108	NPC225319
Intermediate Similarity	0.7101	NPC63047
Intermediate Similarity	0.7101	NPC475248
Intermediate Similarity	0.7099	NPC66936
Remote Similarity	0.6977	NPC139085
Remote Similarity	0.6977	NPC251212
Remote Similarity	0.6977	NPC214626
Remote Similarity	0.6974	NPC314431
Remote Similarity	0.6933	NPC79698
Remote Similarity	0.6928	NPC29285
Remote Similarity	0.6914	NPC212799
Remote Similarity	0.6899	NPC130251
Remote Similarity	0.6882	NPC472106
Remote Similarity	0.6879	NPC96901
Remote Similarity	0.6864	NPC282339
Remote Similarity	0.6864	NPC99632
Remote Similarity	0.686	NPC469915
Remote Similarity	0.6855	NPC186284
Remote Similarity	0.6855	NPC22082
Remote Similarity	0.6835	NPC83214
Remote Similarity	0.6825	NPC329833
Remote Similarity	0.6821	NPC470343
Remote Similarity	0.6821	NPC472244
Remote Similarity	0.6806	NPC57051
Remote Similarity	0.6805	NPC73644
Remote Similarity	0.6805	NPC474058
Remote Similarity	0.6797	NPC150863
Remote Similarity	0.6792	NPC315051
Remote Similarity	0.6788	NPC243756
Remote Similarity	0.6788	NPC154602
Remote Similarity	0.6786	NPC113946
Remote Similarity	0.6782	NPC307640
Remote Similarity	0.6782	NPC473743
Remote Similarity	0.6779	NPC257490
Remote Similarity	0.6774	NPC473962
Remote Similarity	0.6765	NPC472101
Remote Similarity	0.6765	NPC472120
Remote Similarity	0.6753	NPC472245
Remote Similarity	0.6753	NPC280807
Remote Similarity	0.675	NPC301760
Remote Similarity	0.673	NPC469560
Remote Similarity	0.672	NPC162440
Remote Similarity	0.6711	NPC161956
Remote Similarity	0.6711	NPC112373
Remote Similarity	0.6711	NPC258531
Remote Similarity	0.671	NPC126458
Remote Similarity	0.6689	NPC228515
Remote Similarity	0.6686	NPC222029
Remote Similarity	0.6685	NPC11149
Remote Similarity	0.6667	NPC472117
Remote Similarity	0.6667	NPC260075
Remote Similarity	0.6667	NPC308197
Remote Similarity	0.6667	NPC22689
Remote Similarity	0.6667	NPC105055
Remote Similarity	0.6667	NPC176983
Remote Similarity	0.6667	NPC287358
Remote Similarity	0.6647	NPC279527
Remote Similarity	0.6647	NPC122106
Remote Similarity	0.6647	NPC285381
Remote Similarity	0.6647	NPC214960
Remote Similarity	0.6645	NPC192533
Remote Similarity	0.6644	NPC291962
Remote Similarity	0.6644	NPC177684
Remote Similarity	0.6619	NPC291610
Remote Similarity	0.6611	NPC470317
Remote Similarity	0.6608	NPC472102
Remote Similarity	0.6608	NPC309531
Remote Similarity	0.6608	NPC315368
Remote Similarity	0.6608	NPC201424
Remote Similarity	0.6608	NPC248117
Remote Similarity	0.6606	NPC254798
Remote Similarity	0.6604	NPC471123
Remote Similarity	0.66	NPC316582
Remote Similarity	0.6599	NPC473573
Remote Similarity	0.6591	NPC473880
Remote Similarity	0.6588	NPC61013
Remote Similarity	0.6584	NPC472243
Remote Similarity	0.6576	NPC313293
Remote Similarity	0.657	NPC35510
Remote Similarity	0.657	NPC286871
Remote Similarity	0.657	NPC253667
Remote Similarity	0.657	NPC469741
Remote Similarity	0.6566	NPC242000
Remote Similarity	0.6564	NPC469537
Remote Similarity	0.6561	NPC53044
Remote Similarity	0.6557	NPC229484
Remote Similarity	0.6554	NPC475097
Remote Similarity	0.655	NPC193410
Remote Similarity	0.655	NPC36495
Remote Similarity	0.6545	NPC478039
Remote Similarity	0.6545	NPC264589
Remote Similarity	0.6543	NPC470301
Remote Similarity	0.6541	NPC300299
Remote Similarity	0.6538	NPC52262
Remote Similarity	0.6536	NPC475094
Remote Similarity	0.6534	NPC355
Remote Similarity	0.6531	NPC246904
Remote Similarity	0.6527	NPC473329
Remote Similarity	0.6522	NPC292675
Remote Similarity	0.6522	NPC477998
Remote Similarity	0.6517	NPC471743
Remote Similarity	0.6513	NPC39818
Remote Similarity	0.6512	NPC143457
Remote Similarity	0.6509	NPC478076
Remote Similarity	0.6503	NPC473615
Remote Similarity	0.65	NPC239854
Remote Similarity	0.6494	NPC475420
Remote Similarity	0.6491	NPC123241
Remote Similarity	0.6488	NPC314223
Remote Similarity	0.6478	NPC316104
Remote Similarity	0.6478	NPC162417
Remote Similarity	0.6477	NPC472118
Remote Similarity	0.6471	NPC473297
Remote Similarity	0.6467	NPC109787
Remote Similarity	0.6453	NPC471122
Remote Similarity	0.6453	NPC276085
Remote Similarity	0.6452	NPC322433
Remote Similarity	0.6452	NPC136453
Remote Similarity	0.6448	NPC322621
Remote Similarity	0.6448	NPC259626
Remote Similarity	0.6444	NPC99043
Remote Similarity	0.6444	NPC218594
Remote Similarity	0.6436	NPC221687
Remote Similarity	0.6433	NPC469536
Remote Similarity	0.6425	NPC203202
Remote Similarity	0.6425	NPC264482
Remote Similarity	0.6425	NPC475427
Remote Similarity	0.6424	NPC314186
Remote Similarity	0.641	NPC71933
Remote Similarity	0.641	NPC152850
Remote Similarity	0.641	NPC89923
Remote Similarity	0.641	NPC239990
Remote Similarity	0.641	NPC105114
Remote Similarity	0.6405	NPC268534
Remote Similarity	0.6404	NPC242269
Remote Similarity	0.6402	NPC472241
Remote Similarity	0.64	NPC471130
Remote Similarity	0.6393	NPC2933
Remote Similarity	0.6392	NPC314098
Remote Similarity	0.6392	NPC231382
Remote Similarity	0.6389	NPC434
Remote Similarity	0.6386	NPC116519
Remote Similarity	0.6379	NPC293458
Remote Similarity	0.6375	NPC313352
Remote Similarity	0.6369	NPC470548
Remote Similarity	0.6364	NPC472114
Remote Similarity	0.6364	NPC472115
Remote Similarity	0.6364	NPC473418
Remote Similarity	0.6364	NPC478040
Remote Similarity	0.6358	NPC122553
Remote Similarity	0.6353	NPC117032
Remote Similarity	0.6348	NPC318183
Remote Similarity	0.6347	NPC470579
Remote Similarity	0.6346	NPC250476
Remote Similarity	0.634	NPC103292
Remote Similarity	0.634	NPC475915
Remote Similarity	0.6339	NPC256288
Remote Similarity	0.6339	NPC477159
Remote Similarity	0.6337	NPC477156
Remote Similarity	0.6337	NPC36836
Remote Similarity	0.6337	NPC63370
Remote Similarity	0.6337	NPC477157
Remote Similarity	0.6333	NPC320147
Remote Similarity	0.6329	NPC187231
Remote Similarity	0.6328	NPC167724
Remote Similarity	0.6328	NPC223595
Remote Similarity	0.6328	NPC224970
Remote Similarity	0.6327	NPC308943
Remote Similarity	0.6325	NPC311330
Remote Similarity	0.6316	NPC473375
Remote Similarity	0.6316	NPC97100
Remote Similarity	0.6313	NPC177261
Remote Similarity	0.6307	NPC471124
Remote Similarity	0.6301	NPC153694
Remote Similarity	0.6301	NPC211525
Remote Similarity	0.6298	NPC234987
Remote Similarity	0.6298	NPC186669
Remote Similarity	0.6294	NPC100573
Remote Similarity	0.6294	NPC207873
Remote Similarity	0.6294	NPC475763
Remote Similarity	0.6289	NPC157311
Remote Similarity	0.6287	NPC472242
Remote Similarity	0.6286	NPC88970
Remote Similarity	0.6284	NPC113626
Remote Similarity	0.6282	NPC474926
Remote Similarity	0.628	NPC243162
Remote Similarity	0.6279	NPC114808
Remote Similarity	0.6275	NPC179605
Remote Similarity	0.6275	NPC279385
Remote Similarity	0.6271	NPC278887
Remote Similarity	0.6269	NPC138830
Remote Similarity	0.6269	NPC67904
Remote Similarity	0.6269	NPC475489
Remote Similarity	0.6264	NPC310403
Remote Similarity	0.6264	NPC263709
Remote Similarity	0.6264	NPC63210

Drug Structure

NPD7794 OpenBabel08211712032D 37 41 0 0 0 0 0 0 0 0999 V2000 -11.6136 3.1430 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 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2314 0.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1623 0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9367 1.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9009 3.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5337 1.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9700 3.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6028 1.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8102 0.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7410 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 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 0.8660 -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 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1083 2.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4972 2.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6827 2.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0283 0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8210 2.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8901 1.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1774 1.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 2.5981 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 -4.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 3.4641 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.5000 4.3301 0.0000 O 0 3 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 1 24 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 26 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 24 2 0 0 0 0 8 12 2 0 0 0 0 8 24 1 0 0 0 0 9 15 1 0 0 0 0 9 25 2 0 0 0 0 10 16 2 0 0 0 0 10 25 1 0 0 0 0 11 27 2 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 28 1 0 0 0 0 15 31 2 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 37 1 0 0 0 0 20 37 1 0 0 0 0 21 28 2 0 0 0 0 21 30 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 25 1 0 0 0 0 23 35 1 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 29 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 36 2 0 0 0 0 M CHG 3 34 -1 35 1 36 1 M END $$$$

External Identifiers

TTD	DPR000125
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	183790
ChEBI
CAS Number

Drug Properties

Molecular Weight	495.30
ALogP	-1.8455
MLogP	4.65
XLogP	10.017
HDA	2
HBD	1
Rotatable Bonds	10
TPSA	9.23
RO5 Violation	1