NPASS drugs

Drug Information

Drug ID:	NPD3541
Drug Name:
Molecular Formula:	C19H24BrN3O3
Canonical SMILES:	COc1cc(ccc1OC)CN1CCN(CC1)c1ccc(c(n1)OC)Br
Standard InCHI:	InChI=1S/C19H24BrN3O3/c1-24-16-6-4-14(12-17(16)25-2)13-22-8-10-23(11-9-22)18-7-5-15(20)19(21-18)26-3/h4-7,12H,8-11,13H2,1-3H3
Standard InCHIKey:	VAKYVNYLCIABRV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3541

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	493
0.1-0.2	3642
0.2-0.3	9224
0.3-0.4	5113
0.4-0.5	9303
0.5-0.6	2600
0.6-0.7	491
0.7-0.8	24
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	0.7475	NPC133140
Intermediate Similarity	0.7475	NPC195268
Intermediate Similarity	0.7474	NPC312872
Intermediate Similarity	0.7426	NPC4071
Intermediate Similarity	0.7426	NPC476578
Intermediate Similarity	0.7426	NPC476582
Intermediate Similarity	0.733	NPC36229
Intermediate Similarity	0.733	NPC16452
Intermediate Similarity	0.733	NPC476581
Intermediate Similarity	0.7238	NPC290689
Intermediate Similarity	0.722	NPC477019
Intermediate Similarity	0.7209	NPC308906
Intermediate Similarity	0.7184	NPC31930
Intermediate Similarity	0.7177	NPC313189
Intermediate Similarity	0.7143	NPC56271
Intermediate Similarity	0.7136	NPC204385
Intermediate Similarity	0.7107	NPC206201
Intermediate Similarity	0.7089	NPC112206
Intermediate Similarity	0.7089	NPC202768
Intermediate Similarity	0.7089	NPC53069
Intermediate Similarity	0.7089	NPC202605
Intermediate Similarity	0.7089	NPC296482
Intermediate Similarity	0.7032	NPC280272
Intermediate Similarity	0.7014	NPC135549
Remote Similarity	0.6971	NPC234197
Remote Similarity	0.6953	NPC472066
Remote Similarity	0.6953	NPC472067
Remote Similarity	0.6953	NPC472031
Remote Similarity	0.693	NPC171409
Remote Similarity	0.693	NPC96405
Remote Similarity	0.6887	NPC472111
Remote Similarity	0.6869	NPC469589
Remote Similarity	0.6852	NPC251160
Remote Similarity	0.6837	NPC258773
Remote Similarity	0.682	NPC236668
Remote Similarity	0.681	NPC329793
Remote Similarity	0.6795	NPC472068
Remote Similarity	0.6794	NPC127085
Remote Similarity	0.6789	NPC146976
Remote Similarity	0.6788	NPC177404
Remote Similarity	0.6762	NPC287437
Remote Similarity	0.6743	NPC162530
Remote Similarity	0.6743	NPC471080
Remote Similarity	0.6743	NPC469592
Remote Similarity	0.6737	NPC26872
Remote Similarity	0.6728	NPC242923
Remote Similarity	0.6727	NPC473513
Remote Similarity	0.6727	NPC12100
Remote Similarity	0.6719	NPC26850
Remote Similarity	0.6701	NPC216816
Remote Similarity	0.6697	NPC173080
Remote Similarity	0.6697	NPC472098
Remote Similarity	0.6696	NPC295228
Remote Similarity	0.6684	NPC13397
Remote Similarity	0.6682	NPC17305
Remote Similarity	0.6667	NPC201508
Remote Similarity	0.6667	NPC271215
Remote Similarity	0.6667	NPC149471
Remote Similarity	0.6667	NPC266931
Remote Similarity	0.6667	NPC118511
Remote Similarity	0.6651	NPC470164
Remote Similarity	0.6651	NPC323345
Remote Similarity	0.6636	NPC223427
Remote Similarity	0.6635	NPC79213
Remote Similarity	0.6633	NPC471178
Remote Similarity	0.6629	NPC172403
Remote Similarity	0.6623	NPC115595
Remote Similarity	0.6622	NPC469594
Remote Similarity	0.6622	NPC467439
Remote Similarity	0.6622	NPC473822
Remote Similarity	0.6621	NPC264176
Remote Similarity	0.6609	NPC255800
Remote Similarity	0.6609	NPC96584
Remote Similarity	0.6606	NPC188420
Remote Similarity	0.6605	NPC47059
Remote Similarity	0.6605	NPC165349
Remote Similarity	0.6605	NPC118832
Remote Similarity	0.6605	NPC329708
Remote Similarity	0.6605	NPC264166
Remote Similarity	0.6605	NPC274291
Remote Similarity	0.6596	NPC477796
Remote Similarity	0.6596	NPC477795
Remote Similarity	0.6596	NPC477805
Remote Similarity	0.6596	NPC477806
Remote Similarity	0.6592	NPC136924
Remote Similarity	0.659	NPC475910
Remote Similarity	0.6578	NPC122463
Remote Similarity	0.6578	NPC46970
Remote Similarity	0.6573	NPC315957
Remote Similarity	0.6573	NPC329747
Remote Similarity	0.6569	NPC176127
Remote Similarity	0.6567	NPC30540
Remote Similarity	0.6562	NPC476568
Remote Similarity	0.6562	NPC174049
Remote Similarity	0.6561	NPC50562
Remote Similarity	0.6555	NPC141915
Remote Similarity	0.6555	NPC114335
Remote Similarity	0.6555	NPC280964
Remote Similarity	0.6548	NPC24954
Remote Similarity	0.6547	NPC23614
Remote Similarity	0.6547	NPC100079
Remote Similarity	0.6535	NPC157931
Remote Similarity	0.6533	NPC476518
Remote Similarity	0.6532	NPC67658
Remote Similarity	0.653	NPC113369
Remote Similarity	0.6528	NPC210256
Remote Similarity	0.6522	NPC160666
Remote Similarity	0.652	NPC470474
Remote Similarity	0.652	NPC144114
Remote Similarity	0.6514	NPC82548
Remote Similarity	0.6514	NPC476465
Remote Similarity	0.6512	NPC66815
Remote Similarity	0.6512	NPC295898
Remote Similarity	0.6512	NPC199277
Remote Similarity	0.6512	NPC135887
Remote Similarity	0.6509	NPC208898
Remote Similarity	0.6507	NPC92111
Remote Similarity	0.6505	NPC20249
Remote Similarity	0.6505	NPC314682
Remote Similarity	0.6504	NPC210434
Remote Similarity	0.6502	NPC305984
Remote Similarity	0.6502	NPC472168
Remote Similarity	0.65	NPC14651
Remote Similarity	0.65	NPC121658
Remote Similarity	0.6495	NPC176538
Remote Similarity	0.6491	NPC2497
Remote Similarity	0.6489	NPC476567
Remote Similarity	0.6489	NPC128019
Remote Similarity	0.6489	NPC136860
Remote Similarity	0.6489	NPC472099
Remote Similarity	0.6488	NPC303374
Remote Similarity	0.6486	NPC235076
Remote Similarity	0.648	NPC285635
Remote Similarity	0.6471	NPC213206
Remote Similarity	0.6471	NPC474915
Remote Similarity	0.6471	NPC188163
Remote Similarity	0.6471	NPC316981
Remote Similarity	0.6471	NPC328750
Remote Similarity	0.6468	NPC66573
Remote Similarity	0.6464	NPC160193
Remote Similarity	0.6463	NPC187145
Remote Similarity	0.6459	NPC76748
Remote Similarity	0.6458	NPC51854
Remote Similarity	0.6456	NPC84478
Remote Similarity	0.6455	NPC471304
Remote Similarity	0.6455	NPC123976
Remote Similarity	0.6455	NPC167860
Remote Similarity	0.6453	NPC285941
Remote Similarity	0.6447	NPC124542
Remote Similarity	0.6447	NPC35761
Remote Similarity	0.6447	NPC471177
Remote Similarity	0.6447	NPC59779
Remote Similarity	0.6445	NPC307963
Remote Similarity	0.6444	NPC46451
Remote Similarity	0.6444	NPC292958
Remote Similarity	0.6442	NPC66083
Remote Similarity	0.644	NPC106295
Remote Similarity	0.644	NPC51957
Remote Similarity	0.644	NPC16107
Remote Similarity	0.644	NPC476144
Remote Similarity	0.644	NPC210437
Remote Similarity	0.6435	NPC471762
Remote Similarity	0.6435	NPC476997
Remote Similarity	0.6435	NPC237978
Remote Similarity	0.6429	NPC469390
Remote Similarity	0.6422	NPC474145
Remote Similarity	0.6422	NPC475841
Remote Similarity	0.6419	NPC249040
Remote Similarity	0.6419	NPC25897
Remote Similarity	0.6418	NPC85482
Remote Similarity	0.6417	NPC9729
Remote Similarity	0.6415	NPC280638
Remote Similarity	0.6411	NPC296527
Remote Similarity	0.641	NPC272549
Remote Similarity	0.6409	NPC174758
Remote Similarity	0.6407	NPC476996
Remote Similarity	0.6407	NPC476998
Remote Similarity	0.6407	NPC24019
Remote Similarity	0.6406	NPC7467
Remote Similarity	0.64	NPC204446
Remote Similarity	0.6396	NPC471603
Remote Similarity	0.6394	NPC61350
Remote Similarity	0.6391	NPC257851
Remote Similarity	0.639	NPC222592
Remote Similarity	0.639	NPC168486
Remote Similarity	0.6389	NPC232727
Remote Similarity	0.6386	NPC111624
Remote Similarity	0.6385	NPC473053
Remote Similarity	0.6384	NPC152768
Remote Similarity	0.6384	NPC148183
Remote Similarity	0.6379	NPC476999
Remote Similarity	0.6377	NPC284559
Remote Similarity	0.6377	NPC62069
Remote Similarity	0.6376	NPC285558
Remote Similarity	0.6373	NPC283152
Remote Similarity	0.6372	NPC213530
Remote Similarity	0.6372	NPC193267
Remote Similarity	0.6372	NPC168209
Remote Similarity	0.6368	NPC289786
Remote Similarity	0.6364	NPC476994

Drug Structure

NPD3541 OpenBabel08211703112D 26 28 0 0 0 0 0 0 0 0999 V2000 -6.9282 -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 1.7321 2.0000 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 1.7321 -1.0000 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 0.8660 -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 -1.7321 -3.0000 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 -0.8660 -2.5000 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 -3.4641 -3.0000 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 1.7321 -0.0000 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 -1.0000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 Br 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 -2.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 6 2 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000177
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9866893
ChEBI
CAS Number

Drug Properties

Molecular Weight	421.10
ALogP	0.8178
MLogP	2.78
XLogP	3.019
HDA	3
HBD	0
Rotatable Bonds	10
TPSA	47.06
RO5 Violation	0