NPASS drugs

Drug Information

Drug ID:	NPD6569
Drug Name:	Kx2-391
Molecular Formula:	C26H29N3O3
Canonical SMILES:	OC(=NCc1ccccc1)Cc1ccc(cn1)c1ccc(cc1)OCCN1CCOCC1
Standard InCHI:	InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30)
Standard InCHIKey:	HUNGUWOZPQBXGX-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6569

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	326
0.1-0.2	1694
0.2-0.3	10094
0.3-0.4	2788
0.4-0.5	10726
0.5-0.6	3399
0.6-0.7	1527
0.7-0.8	309
0.8-0.85	27
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	0.8474	NPC118832
Intermediate Similarity	0.8474	NPC47059
Intermediate Similarity	0.8474	NPC165349
Intermediate Similarity	0.8474	NPC274291
Intermediate Similarity	0.8474	NPC264166
Intermediate Similarity	0.8474	NPC329708
Intermediate Similarity	0.8351	NPC290689
Intermediate Similarity	0.8307	NPC476578
Intermediate Similarity	0.8307	NPC476582
Intermediate Similarity	0.8307	NPC4071
Intermediate Similarity	0.8281	NPC36229
Intermediate Similarity	0.8281	NPC16452
Intermediate Similarity	0.8281	NPC476581
Intermediate Similarity	0.828	NPC133140
Intermediate Similarity	0.828	NPC195268
Intermediate Similarity	0.8265	NPC202605
Intermediate Similarity	0.8265	NPC112206
Intermediate Similarity	0.8245	NPC473053
Intermediate Similarity	0.8125	NPC31930
Intermediate Similarity	0.8079	NPC471178
Intermediate Similarity	0.8068	NPC471177
Intermediate Similarity	0.8068	NPC59779
Intermediate Similarity	0.8068	NPC177404
Intermediate Similarity	0.8068	NPC124542
Intermediate Similarity	0.8041	NPC475774
Intermediate Similarity	0.801	NPC313189
Intermediate Similarity	0.8	NPC285558
Intermediate Similarity	0.799	NPC53069
Intermediate Similarity	0.799	NPC202768
Intermediate Similarity	0.799	NPC255800
Intermediate Similarity	0.799	NPC96584
Intermediate Similarity	0.799	NPC296482
Intermediate Similarity	0.7981	NPC201508
Intermediate Similarity	0.7979	NPC477019
Intermediate Similarity	0.7967	NPC150048
Intermediate Similarity	0.7967	NPC203754
Intermediate Similarity	0.7947	NPC289786
Intermediate Similarity	0.7931	NPC193267
Intermediate Similarity	0.7931	NPC213530
Intermediate Similarity	0.7929	NPC469589
Intermediate Similarity	0.7927	NPC287437
Intermediate Similarity	0.7919	NPC135549
Intermediate Similarity	0.7917	NPC267928
Intermediate Similarity	0.79	NPC96405
Intermediate Similarity	0.79	NPC171409
Intermediate Similarity	0.7898	NPC26850
Intermediate Similarity	0.7892	NPC219963
Intermediate Similarity	0.7889	NPC167860
Intermediate Similarity	0.7889	NPC123976
Intermediate Similarity	0.7882	NPC473822
Intermediate Similarity	0.7868	NPC472111
Intermediate Similarity	0.7826	NPC283152
Intermediate Similarity	0.7824	NPC224928
Intermediate Similarity	0.7814	NPC312872
Intermediate Similarity	0.7796	NPC470474
Intermediate Similarity	0.7796	NPC266551
Intermediate Similarity	0.7796	NPC161887
Intermediate Similarity	0.7795	NPC234197
Intermediate Similarity	0.7778	NPC470164
Intermediate Similarity	0.7778	NPC323345
Intermediate Similarity	0.7727	NPC26872
Intermediate Similarity	0.7727	NPC470500
Intermediate Similarity	0.7722	NPC97367
Intermediate Similarity	0.7708	NPC114335
Intermediate Similarity	0.7708	NPC280964
Intermediate Similarity	0.7708	NPC141915
Intermediate Similarity	0.7705	NPC14651
Intermediate Similarity	0.7705	NPC121658
Intermediate Similarity	0.7704	NPC19872
Intermediate Similarity	0.77	NPC287208
Intermediate Similarity	0.77	NPC475910
Intermediate Similarity	0.7685	NPC469592
Intermediate Similarity	0.7685	NPC471080
Intermediate Similarity	0.7677	NPC469440
Intermediate Similarity	0.7668	NPC307963
Intermediate Similarity	0.7665	NPC232727
Intermediate Similarity	0.7662	NPC174758
Intermediate Similarity	0.7656	NPC469390
Intermediate Similarity	0.765	NPC476518
Intermediate Similarity	0.7635	NPC251160
Intermediate Similarity	0.7624	NPC470020
Intermediate Similarity	0.7621	NPC173080
Intermediate Similarity	0.7612	NPC470931
Intermediate Similarity	0.7604	NPC99891
Intermediate Similarity	0.7604	NPC3715
Intermediate Similarity	0.7598	NPC266931
Intermediate Similarity	0.759	NPC251090
Intermediate Similarity	0.7588	NPC245816
Intermediate Similarity	0.7588	NPC476138
Intermediate Similarity	0.7581	NPC288943
Intermediate Similarity	0.7579	NPC20249
Intermediate Similarity	0.7577	NPC226202
Intermediate Similarity	0.7577	NPC329541
Intermediate Similarity	0.7565	NPC92111
Intermediate Similarity	0.756	NPC122463
Intermediate Similarity	0.756	NPC216612
Intermediate Similarity	0.7554	NPC473764
Intermediate Similarity	0.7554	NPC314940
Intermediate Similarity	0.7553	NPC222592
Intermediate Similarity	0.7553	NPC168486
Intermediate Similarity	0.755	NPC137929
Intermediate Similarity	0.755	NPC164374
Intermediate Similarity	0.7549	NPC264176
Intermediate Similarity	0.7549	NPC26679
Intermediate Similarity	0.7547	NPC314954
Intermediate Similarity	0.754	NPC211997
Intermediate Similarity	0.7539	NPC204385
Intermediate Similarity	0.7537	NPC11464
Intermediate Similarity	0.7536	NPC469594
Intermediate Similarity	0.7527	NPC118511
Intermediate Similarity	0.7526	NPC284559
Intermediate Similarity	0.7526	NPC324149
Intermediate Similarity	0.7526	NPC99666
Intermediate Similarity	0.7525	NPC477111
Intermediate Similarity	0.7524	NPC288349
Intermediate Similarity	0.7523	NPC469554
Intermediate Similarity	0.7513	NPC206201
Intermediate Similarity	0.7513	NPC76748
Intermediate Similarity	0.7513	NPC239954
Intermediate Similarity	0.7512	NPC162530
Intermediate Similarity	0.7512	NPC476287
Intermediate Similarity	0.7512	NPC236668
Intermediate Similarity	0.75	NPC472434
Intermediate Similarity	0.75	NPC295228
Intermediate Similarity	0.75	NPC66083
Intermediate Similarity	0.7487	NPC198673
Intermediate Similarity	0.7487	NPC134586
Intermediate Similarity	0.7476	NPC146976
Intermediate Similarity	0.7473	NPC111624
Intermediate Similarity	0.7465	NPC476997
Intermediate Similarity	0.7464	NPC174049
Intermediate Similarity	0.7461	NPC296527
Intermediate Similarity	0.7451	NPC5145
Intermediate Similarity	0.7448	NPC61350
Intermediate Similarity	0.7442	NPC101543
Intermediate Similarity	0.744	NPC8022
Intermediate Similarity	0.744	NPC477110
Intermediate Similarity	0.744	NPC274982
Intermediate Similarity	0.744	NPC470799
Intermediate Similarity	0.7438	NPC82548
Intermediate Similarity	0.7437	NPC176538
Intermediate Similarity	0.7437	NPC329747
Intermediate Similarity	0.7437	NPC11017
Intermediate Similarity	0.7435	NPC62069
Intermediate Similarity	0.7432	NPC473057
Intermediate Similarity	0.743	NPC476996
Intermediate Similarity	0.743	NPC476998
Intermediate Similarity	0.7427	NPC271215
Intermediate Similarity	0.7427	NPC149471
Intermediate Similarity	0.7426	NPC477113
Intermediate Similarity	0.7424	NPC168911
Intermediate Similarity	0.7416	NPC17565
Intermediate Similarity	0.7415	NPC208284
Intermediate Similarity	0.7404	NPC473513
Intermediate Similarity	0.7402	NPC185782
Intermediate Similarity	0.7402	NPC174672
Intermediate Similarity	0.7396	NPC42591
Intermediate Similarity	0.7389	NPC193238
Intermediate Similarity	0.7383	NPC476994
Intermediate Similarity	0.7371	NPC470018
Intermediate Similarity	0.7371	NPC110741
Intermediate Similarity	0.7368	NPC100079
Intermediate Similarity	0.7368	NPC23614
Intermediate Similarity	0.7368	NPC204446
Intermediate Similarity	0.7366	NPC188420
Intermediate Similarity	0.7363	NPC475112
Intermediate Similarity	0.7363	NPC475085
Intermediate Similarity	0.7363	NPC84508
Intermediate Similarity	0.7363	NPC291535
Intermediate Similarity	0.7361	NPC49547
Intermediate Similarity	0.7358	NPC322482
Intermediate Similarity	0.7358	NPC65277
Intermediate Similarity	0.7356	NPC170114
Intermediate Similarity	0.735	NPC315957
Intermediate Similarity	0.7349	NPC469792
Intermediate Similarity	0.7346	NPC310118
Intermediate Similarity	0.7346	NPC60621
Intermediate Similarity	0.7344	NPC284678
Intermediate Similarity	0.7344	NPC320394
Intermediate Similarity	0.734	NPC476106
Intermediate Similarity	0.7337	NPC212213
Intermediate Similarity	0.7337	NPC72211
Intermediate Similarity	0.7336	NPC74575
Intermediate Similarity	0.733	NPC118776
Intermediate Similarity	0.7327	NPC53144
Intermediate Similarity	0.7327	NPC223427
Intermediate Similarity	0.7327	NPC180504
Intermediate Similarity	0.7326	NPC252590
Intermediate Similarity	0.7322	NPC25899
Intermediate Similarity	0.732	NPC46580
Intermediate Similarity	0.7316	NPC472168
Intermediate Similarity	0.7311	NPC118121
Intermediate Similarity	0.7311	NPC280272
Intermediate Similarity	0.731	NPC279401
Intermediate Similarity	0.731	NPC79293
Intermediate Similarity	0.7308	NPC470549
Intermediate Similarity	0.7308	NPC235076
Intermediate Similarity	0.7299	NPC132642
Intermediate Similarity	0.7295	NPC472098
Intermediate Similarity	0.7295	NPC316981

Drug Structure

NPD6569 OpenBabel08211710072D 33 36 0 0 0 0 0 0 0 0999 V2000 -3.4641 2.0000 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 -4.3301 1.5000 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 -4.3301 0.5000 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 2.5981 1.5000 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 0.8660 -1.5000 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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 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 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -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 -0.8660 -1.5000 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 0.8660 0.5000 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 2.5981 0.5000 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 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 -1.7321 -1.0000 0.0000 C 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 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 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 5 2 0 0 0 0 4 21 2 0 0 0 0 5 21 1 0 0 0 0 6 9 2 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 22 2 0 0 0 0 8 11 2 0 0 0 0 8 22 1 0 0 0 0 9 24 1 0 0 0 0 10 25 2 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 31 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 24 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 23 2 0 0 0 0 20 27 1 0 0 0 0 22 23 1 0 0 0 0 24 27 2 0 0 0 0 25 32 1 0 0 0 0 26 28 2 3 0 0 0 26 30 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002283
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23635314
ChEBI
CAS Number

Drug Properties

Molecular Weight	431.22
ALogP	-0.4848
MLogP	3.66
XLogP	5.103
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	67.18
RO5 Violation	1