NPASS drugs

Drug Information

Drug ID:	NPD7441
Drug Name:
Molecular Formula:	C30H33BrN4O4
Canonical SMILES:	CCCn1ccc(cc1=[Br+])C(=O)N(c1ccccc1)CCC(=NCCOC(=O)N1CCc2c(C1)cccc2)O
Standard InCHI:	InChI=1S/C30H33BrN4O4/c1-2-16-33-17-13-24(21-27(33)31)29(37)35(26-10-4-3-5-11-26)19-14-28(36)32-15-20-39-30(38)34-18-12-23-8-6-7-9-25(23)22-34/h3-11,13,17,21H,2,12,14-16,18-20,22H2,1H3/p+1
Standard InCHIKey:	JZCCHHZAXNZTRJ-UHFFFAOYSA-O
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7441

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	109
0.1-0.2	1023
0.2-0.3	5879
0.3-0.4	15402
0.4-0.5	5549
0.5-0.6	2535
0.6-0.7	390
0.7-0.8	3
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	0.7105	NPC53044
Intermediate Similarity	0.7099	NPC154602
Intermediate Similarity	0.7091	NPC104345
Remote Similarity	0.6994	NPC243756
Remote Similarity	0.6962	NPC186284
Remote Similarity	0.6962	NPC22082
Remote Similarity	0.6951	NPC285381
Remote Similarity	0.6899	NPC130251
Remote Similarity	0.6859	NPC300299
Remote Similarity	0.6849	NPC313449
Remote Similarity	0.6848	NPC117032
Remote Similarity	0.6848	NPC122106
Remote Similarity	0.681	NPC254798
Remote Similarity	0.6772	NPC287358
Remote Similarity	0.6761	NPC28848
Remote Similarity	0.6761	NPC14325
Remote Similarity	0.676	NPC470003
Remote Similarity	0.675	NPC301760
Remote Similarity	0.6726	NPC469536
Remote Similarity	0.6725	NPC189116
Remote Similarity	0.6721	NPC129909
Remote Similarity	0.6688	NPC313352
Remote Similarity	0.6667	NPC314192
Remote Similarity	0.6667	NPC77992
Remote Similarity	0.6646	NPC324445
Remote Similarity	0.6627	NPC172937
Remote Similarity	0.6627	NPC94167
Remote Similarity	0.6626	NPC314186
Remote Similarity	0.6619	NPC291610
Remote Similarity	0.6605	NPC238499
Remote Similarity	0.6593	NPC311858
Remote Similarity	0.6592	NPC286994
Remote Similarity	0.6575	NPC187036
Remote Similarity	0.6564	NPC469537
Remote Similarity	0.6556	NPC257490
Remote Similarity	0.6554	NPC470544
Remote Similarity	0.655	NPC154478
Remote Similarity	0.6543	NPC471574
Remote Similarity	0.6543	NPC470301
Remote Similarity	0.6538	NPC314431
Remote Similarity	0.6529	NPC84317
Remote Similarity	0.6522	NPC83214
Remote Similarity	0.6514	NPC63047
Remote Similarity	0.6514	NPC475248
Remote Similarity	0.651	NPC192209
Remote Similarity	0.651	NPC470545
Remote Similarity	0.6509	NPC471132
Remote Similarity	0.65	NPC24864
Remote Similarity	0.6494	NPC477975
Remote Similarity	0.649	NPC258531
Remote Similarity	0.649	NPC316582
Remote Similarity	0.649	NPC161956
Remote Similarity	0.649	NPC112373
Remote Similarity	0.6477	NPC116961
Remote Similarity	0.6474	NPC192674
Remote Similarity	0.6474	NPC150863
Remote Similarity	0.6474	NPC472117
Remote Similarity	0.6474	NPC476231
Remote Similarity	0.6467	NPC228515
Remote Similarity	0.6467	NPC470546
Remote Similarity	0.6467	NPC220698
Remote Similarity	0.6467	NPC109787
Remote Similarity	0.6463	NPC296163
Remote Similarity	0.6457	NPC478183
Remote Similarity	0.6452	NPC250476
Remote Similarity	0.6448	NPC307396
Remote Similarity	0.6446	NPC478039
Remote Similarity	0.6443	NPC239357
Remote Similarity	0.6441	NPC355
Remote Similarity	0.6437	NPC478182
Remote Similarity	0.6432	NPC61435
Remote Similarity	0.6424	NPC226143
Remote Similarity	0.6424	NPC291962
Remote Similarity	0.6424	NPC136002
Remote Similarity	0.6424	NPC177684
Remote Similarity	0.642	NPC469560
Remote Similarity	0.6419	NPC33742
Remote Similarity	0.6416	NPC320064
Remote Similarity	0.6416	NPC68650
Remote Similarity	0.6413	NPC473615
Remote Similarity	0.6412	NPC281094
Remote Similarity	0.6407	NPC212799
Remote Similarity	0.6404	NPC473743
Remote Similarity	0.64	NPC471130
Remote Similarity	0.6398	NPC43755
Remote Similarity	0.6395	NPC211525
Remote Similarity	0.6395	NPC153694
Remote Similarity	0.6392	NPC231382
Remote Similarity	0.6391	NPC66936
Remote Similarity	0.6389	NPC14849
Remote Similarity	0.6384	NPC65080
Remote Similarity	0.638	NPC207554
Remote Similarity	0.6379	NPC472120
Remote Similarity	0.6379	NPC472101
Remote Similarity	0.6379	NPC88970
Remote Similarity	0.6379	NPC191863
Remote Similarity	0.6379	NPC133470
Remote Similarity	0.6379	NPC289776
Remote Similarity	0.6378	NPC229484
Remote Similarity	0.6376	NPC288232
Remote Similarity	0.6375	NPC184437
Remote Similarity	0.6369	NPC477974
Remote Similarity	0.6369	NPC248862
Remote Similarity	0.6364	NPC277157
Remote Similarity	0.6364	NPC328683
Remote Similarity	0.6364	NPC283130
Remote Similarity	0.6364	NPC300631
Remote Similarity	0.6358	NPC97380
Remote Similarity	0.6358	NPC310403
Remote Similarity	0.6358	NPC263709
Remote Similarity	0.6358	NPC148468
Remote Similarity	0.6358	NPC243673
Remote Similarity	0.6358	NPC63210
Remote Similarity	0.6358	NPC122553
Remote Similarity	0.6354	NPC475094
Remote Similarity	0.6354	NPC147298
Remote Similarity	0.6354	NPC12649
Remote Similarity	0.6354	NPC182057
Remote Similarity	0.6354	NPC131450
Remote Similarity	0.6352	NPC325479
Remote Similarity	0.6352	NPC207428
Remote Similarity	0.6344	NPC292675
Remote Similarity	0.6343	NPC113056
Remote Similarity	0.6343	NPC138293
Remote Similarity	0.6331	NPC473329
Remote Similarity	0.6329	NPC472245
Remote Similarity	0.6329	NPC280807
Remote Similarity	0.6324	NPC291759
Remote Similarity	0.6322	NPC225319
Remote Similarity	0.6319	NPC239762
Remote Similarity	0.6319	NPC163392
Remote Similarity	0.6316	NPC472539
Remote Similarity	0.6316	NPC472540
Remote Similarity	0.6316	NPC470787
Remote Similarity	0.6313	NPC477976
Remote Similarity	0.631	NPC471196
Remote Similarity	0.631	NPC471195
Remote Similarity	0.631	NPC478186
Remote Similarity	0.6307	NPC472106
Remote Similarity	0.6307	NPC470069
Remote Similarity	0.6307	NPC52059
Remote Similarity	0.6306	NPC476950
Remote Similarity	0.6304	NPC2933
Remote Similarity	0.6299	NPC39818
Remote Similarity	0.6296	NPC127741
Remote Similarity	0.6296	NPC325599
Remote Similarity	0.629	NPC473815
Remote Similarity	0.6283	NPC472542
Remote Similarity	0.6283	NPC472541
Remote Similarity	0.6282	NPC470343
Remote Similarity	0.6282	NPC472244
Remote Similarity	0.628	NPC243162
Remote Similarity	0.628	NPC315051
Remote Similarity	0.6279	NPC473297
Remote Similarity	0.6278	NPC328611
Remote Similarity	0.6278	NPC469938
Remote Similarity	0.627	NPC259626
Remote Similarity	0.627	NPC133591
Remote Similarity	0.6265	NPC209509
Remote Similarity	0.6265	NPC308197
Remote Similarity	0.6264	NPC293487
Remote Similarity	0.6257	NPC318183
Remote Similarity	0.625	NPC256288
Remote Similarity	0.6243	NPC63370
Remote Similarity	0.6243	NPC475607
Remote Similarity	0.6243	NPC36836
Remote Similarity	0.6242	NPC161069
Remote Similarity	0.6242	NPC322433
Remote Similarity	0.6242	NPC2823
Remote Similarity	0.6241	NPC75496
Remote Similarity	0.6234	NPC202521
Remote Similarity	0.6234	NPC475915
Remote Similarity	0.623	NPC475685
Remote Similarity	0.6229	NPC474058
Remote Similarity	0.6229	NPC27904
Remote Similarity	0.6226	NPC9856
Remote Similarity	0.6226	NPC187231
Remote Similarity	0.6222	NPC276993
Remote Similarity	0.6222	NPC181138
Remote Similarity	0.6222	NPC21752
Remote Similarity	0.6222	NPC298851
Remote Similarity	0.6222	NPC293255
Remote Similarity	0.6222	NPC210415
Remote Similarity	0.6218	NPC22746
Remote Similarity	0.6218	NPC192533
Remote Similarity	0.6214	NPC155444
Remote Similarity	0.6213	NPC469740
Remote Similarity	0.6209	NPC474081
Remote Similarity	0.6209	NPC68354
Remote Similarity	0.6207	NPC113946
Remote Similarity	0.6207	NPC471447
Remote Similarity	0.6203	NPC478079
Remote Similarity	0.6196	NPC471123
Remote Similarity	0.6196	NPC471264
Remote Similarity	0.6196	NPC471265
Remote Similarity	0.6193	NPC253667
Remote Similarity	0.6193	NPC471051
Remote Similarity	0.6193	NPC35510
Remote Similarity	0.6193	NPC471052
Remote Similarity	0.6193	NPC471053

Drug Structure

NPD7441 OpenBabel08211712022D 40 43 0 0 0 0 0 0 0 0999 V2000 -1.7321 -1.0000 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 6.0622 -2.5000 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 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 5.0000 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 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 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 0.5000 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 0.5000 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 7.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 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 8.6603 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 3.5000 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 9.5263 4.5000 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 0.0000 -1.0000 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 Br 0 3 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 N 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 7.7942 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 23 2 0 0 0 0 9 25 2 0 0 0 0 10 26 2 0 0 0 0 11 26 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 13 17 2 0 0 0 0 13 24 1 0 0 0 0 14 19 1 0 0 0 0 14 28 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 34 1 0 0 0 0 23 25 1 0 0 0 0 24 29 1 0 0 0 0 26 35 1 0 0 0 0 27 31 2 0 0 0 0 27 33 1 0 0 0 0 28 32 2 3 0 0 0 28 36 1 0 0 0 0 29 35 1 0 0 0 0 29 37 2 0 0 0 0 30 34 1 0 0 0 0 30 38 2 0 0 0 0 30 39 1 0 0 0 0 36 40 1 0 0 0 0 M CHG 1 31 1 M END $$$$

External Identifiers

TTD	DNC001415
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	115231
ChEBI
CAS Number

Drug Properties

Molecular Weight	593.18
ALogP	-1.4005
MLogP	3.77
XLogP	7.176
HDA	8
HBD	1
Rotatable Bonds	15
TPSA	85.68
RO5 Violation	2