NPASS drugs

Drug Information

Drug ID:	NPD7134
Drug Name:
Molecular Formula:	C28H41N7O3
Canonical SMILES:	CCN(CCCCN=c1ncc2c([nH]1)nc(c(c2)c1cc(OC)cc(c1)OC)N=C(NC(C)(C)C)O)CC
Standard InCHI:	InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36)
Standard InCHIKey:	DXCUKNQANPLTEJ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7134

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	372
0.1-0.2	2005
0.2-0.3	10224
0.3-0.4	3052
0.4-0.5	11021
0.5-0.6	3573
0.6-0.7	625
0.7-0.8	18
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	0.734	NPC224928
Intermediate Similarity	0.7236	NPC61350
Intermediate Similarity	0.7208	NPC470474
Intermediate Similarity	0.7206	NPC473053
Intermediate Similarity	0.7178	NPC469390
Intermediate Similarity	0.7108	NPC307963
Intermediate Similarity	0.7085	NPC176127
Intermediate Similarity	0.7075	NPC476465
Intermediate Similarity	0.7068	NPC177404
Intermediate Similarity	0.7048	NPC469440
Intermediate Similarity	0.7024	NPC289786
Intermediate Similarity	0.7014	NPC264166
Intermediate Similarity	0.7014	NPC274291
Intermediate Similarity	0.7014	NPC329708
Intermediate Similarity	0.7014	NPC118832
Intermediate Similarity	0.7014	NPC47059
Intermediate Similarity	0.7014	NPC165349
Intermediate Similarity	0.701	NPC92111
Remote Similarity	0.6986	NPC329793
Remote Similarity	0.6981	NPC472111
Remote Similarity	0.6976	NPC133140
Remote Similarity	0.6976	NPC195268
Remote Similarity	0.6961	NPC76748
Remote Similarity	0.6941	NPC473822
Remote Similarity	0.6934	NPC164374
Remote Similarity	0.6934	NPC137929
Remote Similarity	0.6934	NPC285558
Remote Similarity	0.6912	NPC296527
Remote Similarity	0.6903	NPC201508
Remote Similarity	0.6893	NPC114335
Remote Similarity	0.6893	NPC280964
Remote Similarity	0.6893	NPC141915
Remote Similarity	0.6892	NPC122463
Remote Similarity	0.6881	NPC84478
Remote Similarity	0.6881	NPC62069
Remote Similarity	0.6878	NPC174049
Remote Similarity	0.6875	NPC251090
Remote Similarity	0.6863	NPC66083
Remote Similarity	0.6861	NPC130570
Remote Similarity	0.6857	NPC476578
Remote Similarity	0.6857	NPC476582
Remote Similarity	0.6857	NPC4071
Remote Similarity	0.6844	NPC157931
Remote Similarity	0.6842	NPC96584
Remote Similarity	0.6842	NPC255800
Remote Similarity	0.6837	NPC475910
Remote Similarity	0.6835	NPC478074
Remote Similarity	0.683	NPC35761
Remote Similarity	0.6825	NPC329747
Remote Similarity	0.6825	NPC176538
Remote Similarity	0.6808	NPC223427
Remote Similarity	0.68	NPC283152
Remote Similarity	0.6792	NPC31930
Remote Similarity	0.6789	NPC26679
Remote Similarity	0.6784	NPC469792
Remote Similarity	0.6784	NPC312872
Remote Similarity	0.6774	NPC471304
Remote Similarity	0.6761	NPC66815
Remote Similarity	0.6757	NPC136924
Remote Similarity	0.6754	NPC26872
Remote Similarity	0.675	NPC288943
Remote Similarity	0.6745	NPC315957
Remote Similarity	0.6745	NPC477019
Remote Similarity	0.6743	NPC208284
Remote Similarity	0.674	NPC237978
Remote Similarity	0.6736	NPC26850
Remote Similarity	0.6735	NPC471178
Remote Similarity	0.673	NPC127085
Remote Similarity	0.6729	NPC475774
Remote Similarity	0.6728	NPC185782
Remote Similarity	0.6712	NPC469594
Remote Similarity	0.6701	NPC108469
Remote Similarity	0.6699	NPC279401
Remote Similarity	0.6699	NPC79293
Remote Similarity	0.6698	NPC36229
Remote Similarity	0.6698	NPC16452
Remote Similarity	0.6698	NPC476581
Remote Similarity	0.6697	NPC8022
Remote Similarity	0.6697	NPC290689
Remote Similarity	0.6697	NPC470799
Remote Similarity	0.6683	NPC42591
Remote Similarity	0.6683	NPC85482
Remote Similarity	0.6682	NPC82548
Remote Similarity	0.6682	NPC469592
Remote Similarity	0.6682	NPC266931
Remote Similarity	0.6682	NPC471080
Remote Similarity	0.6682	NPC308906
Remote Similarity	0.6681	NPC160666
Remote Similarity	0.6667	NPC46970
Remote Similarity	0.6667	NPC476994
Remote Similarity	0.6667	NPC476997
Remote Similarity	0.6667	NPC471762
Remote Similarity	0.6667	NPC280272
Remote Similarity	0.6667	NPC208898
Remote Similarity	0.6667	NPC242923
Remote Similarity	0.6652	NPC11408
Remote Similarity	0.6651	NPC259350
Remote Similarity	0.6651	NPC223236
Remote Similarity	0.665	NPC222592
Remote Similarity	0.665	NPC168486
Remote Similarity	0.6638	NPC476996
Remote Similarity	0.6638	NPC476998
Remote Similarity	0.6636	NPC112206
Remote Similarity	0.6636	NPC202605
Remote Similarity	0.6636	NPC232727
Remote Similarity	0.6636	NPC313189
Remote Similarity	0.6623	NPC257851
Remote Similarity	0.6622	NPC310118
Remote Similarity	0.662	NPC287437
Remote Similarity	0.662	NPC210256
Remote Similarity	0.6619	NPC476565
Remote Similarity	0.6606	NPC162530
Remote Similarity	0.6599	NPC473057
Remote Similarity	0.6599	NPC118511
Remote Similarity	0.6596	NPC217554
Remote Similarity	0.6589	NPC249040
Remote Similarity	0.6583	NPC56271
Remote Similarity	0.6581	NPC30540
Remote Similarity	0.658	NPC475720
Remote Similarity	0.658	NPC469554
Remote Similarity	0.658	NPC474192
Remote Similarity	0.6575	NPC469589
Remote Similarity	0.6574	NPC476138
Remote Similarity	0.6574	NPC245816
Remote Similarity	0.657	NPC171171
Remote Similarity	0.6567	NPC259545
Remote Similarity	0.6562	NPC96321
Remote Similarity	0.6561	NPC316981
Remote Similarity	0.6561	NPC471603
Remote Similarity	0.6561	NPC94157
Remote Similarity	0.656	NPC193238
Remote Similarity	0.6548	NPC124542
Remote Similarity	0.6548	NPC471177
Remote Similarity	0.6548	NPC59779
Remote Similarity	0.6545	NPC167860
Remote Similarity	0.6545	NPC123976
Remote Similarity	0.6545	NPC11464
Remote Similarity	0.6542	NPC472066
Remote Similarity	0.6542	NPC472031
Remote Similarity	0.6542	NPC472067
Remote Similarity	0.6537	NPC476999
Remote Similarity	0.6537	NPC474798
Remote Similarity	0.6535	NPC21638
Remote Similarity	0.6535	NPC473449
Remote Similarity	0.6533	NPC213530
Remote Similarity	0.6533	NPC193267
Remote Similarity	0.6526	NPC70956
Remote Similarity	0.6526	NPC243834
Remote Similarity	0.6522	NPC314002
Remote Similarity	0.6522	NPC66777
Remote Similarity	0.652	NPC232340
Remote Similarity	0.6519	NPC471306
Remote Similarity	0.6519	NPC471321
Remote Similarity	0.6514	NPC475841
Remote Similarity	0.6514	NPC470164
Remote Similarity	0.6514	NPC261388
Remote Similarity	0.6514	NPC474145
Remote Similarity	0.6514	NPC323345
Remote Similarity	0.6513	NPC284141
Remote Similarity	0.6512	NPC234197
Remote Similarity	0.6509	NPC101543
Remote Similarity	0.6504	NPC54066
Remote Similarity	0.6504	NPC132642
Remote Similarity	0.6504	NPC469439
Remote Similarity	0.6504	NPC472099
Remote Similarity	0.65	NPC476116
Remote Similarity	0.65	NPC174758
Remote Similarity	0.6498	NPC162484
Remote Similarity	0.6496	NPC295228
Remote Similarity	0.6495	NPC72211
Remote Similarity	0.6495	NPC476568
Remote Similarity	0.6493	NPC99666
Remote Similarity	0.649	NPC204385
Remote Similarity	0.6489	NPC303658
Remote Similarity	0.6489	NPC173080
Remote Similarity	0.6486	NPC53069
Remote Similarity	0.6486	NPC296482
Remote Similarity	0.6486	NPC202768
Remote Similarity	0.6484	NPC135549
Remote Similarity	0.6482	NPC247251
Remote Similarity	0.6479	NPC13880
Remote Similarity	0.6479	NPC242209
Remote Similarity	0.6478	NPC110151
Remote Similarity	0.6478	NPC187145
Remote Similarity	0.6473	NPC51854
Remote Similarity	0.6473	NPC204717
Remote Similarity	0.6471	NPC219664
Remote Similarity	0.6468	NPC475070
Remote Similarity	0.6468	NPC193853
Remote Similarity	0.6468	NPC223077
Remote Similarity	0.6468	NPC56887
Remote Similarity	0.6468	NPC476995
Remote Similarity	0.6465	NPC7393
Remote Similarity	0.6465	NPC128823
Remote Similarity	0.6458	NPC472068
Remote Similarity	0.6457	NPC149471
Remote Similarity	0.6457	NPC271215
Remote Similarity	0.6456	NPC206201
Remote Similarity	0.6456	NPC144114
Remote Similarity	0.6452	NPC475085

Drug Structure

NPD7134 OpenBabel08211711362D 41 43 0 0 0 0 0 0 0 0999 V2000 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 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 2.5981 -2.5000 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 3.4641 -3.0000 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 -3.4641 3.0000 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 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 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 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 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 -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 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 -3.4641 -1.0000 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 1.7321 -0.0000 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 -1.7321 0.0000 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 -3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 8 35 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 29 1 0 0 0 0 13 35 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 15 22 2 0 0 0 0 16 20 2 0 0 0 0 16 23 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 30 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 31 1 0 0 0 0 25 33 1 0 0 0 0 26 29 2 3 0 0 0 26 30 1 0 0 0 0 26 32 1 0 0 0 0 27 33 2 3 0 0 0 27 34 1 0 0 0 0 27 36 1 0 0 0 0 28 34 1 0 0 0 0 32 39 1 0 0 0 0 34 40 1 0 0 0 0 36 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001102
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	1401
ChEBI
CAS Number

Drug Properties

Molecular Weight	523.33
ALogP	0.1585
MLogP	3.44
XLogP	4.542
HDA	8
HBD	3
Rotatable Bonds	21
TPSA	115.96
RO5 Violation	1