NPASS drugs

Drug Information

Drug ID:	NPD6219
Drug Name:	CT-2412
Molecular Formula:	C25H26ClNO2
Canonical SMILES:	COc1ccc(cc1OC1CCCC1)[C@@H](c1ccc(cc1)Cl)Cc1ccncc1
Standard InCHI:	InChI=1S/C25H26ClNO2/c1-28-24-11-8-20(17-25(24)29-22-4-2-3-5-22)23(16-18-12-14-27-15-13-18)19-6-9-21(26)10-7-19/h6-15,17,22-23H,2-5,16H2,1H3/t23-/m1/s1
Standard InCHIKey:	PUMZWWFKADZJCP-HSZRJFAPSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6219

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	415
0.1-0.2	1775
0.2-0.3	9624
0.3-0.4	3253
0.4-0.5	10210
0.5-0.6	4607
0.6-0.7	926
0.7-0.8	74
0.8-0.85	6
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	0.836	NPC133140
Intermediate Similarity	0.836	NPC195268
Intermediate Similarity	0.8061	NPC477019
Intermediate Similarity	0.801	NPC4071
Intermediate Similarity	0.801	NPC476582
Intermediate Similarity	0.801	NPC476578
Intermediate Similarity	0.797	NPC290689
Intermediate Similarity	0.7903	NPC312872
Intermediate Similarity	0.79	NPC36229
Intermediate Similarity	0.79	NPC476581
Intermediate Similarity	0.79	NPC16452
Intermediate Similarity	0.7879	NPC234197
Intermediate Similarity	0.7822	NPC313189
Intermediate Similarity	0.775	NPC31930
Intermediate Similarity	0.7718	NPC251160
Intermediate Similarity	0.7718	NPC53069
Intermediate Similarity	0.7718	NPC296482
Intermediate Similarity	0.7718	NPC202768
Intermediate Similarity	0.7647	NPC135549
Intermediate Similarity	0.7633	NPC202605
Intermediate Similarity	0.7633	NPC112206
Intermediate Similarity	0.7629	NPC204385
Intermediate Similarity	0.7619	NPC473822
Intermediate Similarity	0.7604	NPC206201
Intermediate Similarity	0.7596	NPC236668
Intermediate Similarity	0.7588	NPC473053
Intermediate Similarity	0.756	NPC146976
Intermediate Similarity	0.7548	NPC171409
Intermediate Similarity	0.7548	NPC96405
Intermediate Similarity	0.7513	NPC470474
Intermediate Similarity	0.7512	NPC127085
Intermediate Similarity	0.7487	NPC289786
Intermediate Similarity	0.7465	NPC174049
Intermediate Similarity	0.7452	NPC188420
Intermediate Similarity	0.7429	NPC266931
Intermediate Similarity	0.7429	NPC271215
Intermediate Similarity	0.7429	NPC149471
Intermediate Similarity	0.7389	NPC287437
Intermediate Similarity	0.733	NPC96584
Intermediate Similarity	0.733	NPC255800
Intermediate Similarity	0.7318	NPC201508
Intermediate Similarity	0.7315	NPC122463
Intermediate Similarity	0.7311	NPC235076
Intermediate Similarity	0.7295	NPC264166
Intermediate Similarity	0.7295	NPC274291
Intermediate Similarity	0.7295	NPC165349
Intermediate Similarity	0.7295	NPC118832
Intermediate Similarity	0.7295	NPC329708
Intermediate Similarity	0.7295	NPC47059
Intermediate Similarity	0.729	NPC100079
Intermediate Similarity	0.729	NPC23614
Intermediate Similarity	0.726	NPC470164
Intermediate Similarity	0.726	NPC323345
Intermediate Similarity	0.7235	NPC210434
Intermediate Similarity	0.7212	NPC210256
Intermediate Similarity	0.7212	NPC285558
Intermediate Similarity	0.7209	NPC204446
Intermediate Similarity	0.7183	NPC162530
Intermediate Similarity	0.7176	NPC46451
Intermediate Similarity	0.7128	NPC26850
Intermediate Similarity	0.7123	NPC470020
Intermediate Similarity	0.7117	NPC24019
Intermediate Similarity	0.7111	NPC295228
Intermediate Similarity	0.7105	NPC177404
Intermediate Similarity	0.7083	NPC473513
Intermediate Similarity	0.7081	NPC475774
Intermediate Similarity	0.7079	NPC76748
Intermediate Similarity	0.7078	NPC118121
Intermediate Similarity	0.7059	NPC307963
Intermediate Similarity	0.7056	NPC316981
Intermediate Similarity	0.7054	NPC471004
Intermediate Similarity	0.7051	NPC173080
Intermediate Similarity	0.7044	NPC92111
Intermediate Similarity	0.704	NPC278525
Intermediate Similarity	0.7039	NPC224928
Intermediate Similarity	0.7039	NPC56271
Intermediate Similarity	0.703	NPC296527
Intermediate Similarity	0.7022	NPC22481
Intermediate Similarity	0.7019	NPC176538
Intermediate Similarity	0.7009	NPC208284
Remote Similarity	0.699	NPC251090
Remote Similarity	0.6987	NPC119134
Remote Similarity	0.6986	NPC232727
Remote Similarity	0.6979	NPC473057
Remote Similarity	0.6968	NPC26872
Remote Similarity	0.6963	NPC167860
Remote Similarity	0.6963	NPC123976
Remote Similarity	0.696	NPC108342
Remote Similarity	0.6957	NPC267928
Remote Similarity	0.6948	NPC82548
Remote Similarity	0.6943	NPC471178
Remote Similarity	0.6934	NPC472111
Remote Similarity	0.693	NPC182907
Remote Similarity	0.693	NPC189903
Remote Similarity	0.6927	NPC471177
Remote Similarity	0.6927	NPC124542
Remote Similarity	0.6927	NPC59779
Remote Similarity	0.6923	NPC280272
Remote Similarity	0.692	NPC246381
Remote Similarity	0.692	NPC476997
Remote Similarity	0.6919	NPC245816
Remote Similarity	0.6919	NPC476138
Remote Similarity	0.6916	NPC90875
Remote Similarity	0.6916	NPC174758
Remote Similarity	0.6916	NPC253675
Remote Similarity	0.6912	NPC3715
Remote Similarity	0.6912	NPC471593
Remote Similarity	0.6903	NPC233334
Remote Similarity	0.69	NPC166722
Remote Similarity	0.6895	NPC197141
Remote Similarity	0.6889	NPC476998
Remote Similarity	0.6889	NPC469792
Remote Similarity	0.6889	NPC476996
Remote Similarity	0.6884	NPC472168
Remote Similarity	0.6878	NPC469390
Remote Similarity	0.687	NPC471614
Remote Similarity	0.6866	NPC476287
Remote Similarity	0.6858	NPC476999
Remote Similarity	0.6845	NPC114335
Remote Similarity	0.6845	NPC141915
Remote Similarity	0.6845	NPC280964
Remote Similarity	0.6844	NPC476994
Remote Similarity	0.6834	NPC283152
Remote Similarity	0.6833	NPC54066
Remote Similarity	0.6831	NPC32002
Remote Similarity	0.6831	NPC315348
Remote Similarity	0.6821	NPC108469
Remote Similarity	0.682	NPC26679
Remote Similarity	0.6808	NPC289086
Remote Similarity	0.6804	NPC118511
Remote Similarity	0.6804	NPC170114
Remote Similarity	0.6792	NPC199277
Remote Similarity	0.6792	NPC135887
Remote Similarity	0.6789	NPC476568
Remote Similarity	0.6787	NPC213530
Remote Similarity	0.6787	NPC193267
Remote Similarity	0.6777	NPC315957
Remote Similarity	0.6777	NPC470279
Remote Similarity	0.6777	NPC19872
Remote Similarity	0.6777	NPC11017
Remote Similarity	0.6777	NPC329747
Remote Similarity	0.6767	NPC210296
Remote Similarity	0.6763	NPC99666
Remote Similarity	0.6762	NPC72211
Remote Similarity	0.6761	NPC162484
Remote Similarity	0.6759	NPC469589
Remote Similarity	0.6758	NPC470549
Remote Similarity	0.6752	NPC180668
Remote Similarity	0.6752	NPC124313
Remote Similarity	0.6752	NPC148896
Remote Similarity	0.6752	NPC471013
Remote Similarity	0.6751	NPC476518
Remote Similarity	0.6744	NPC193238
Remote Similarity	0.6738	NPC84164
Remote Similarity	0.6738	NPC207283
Remote Similarity	0.6732	NPC66083
Remote Similarity	0.6731	NPC279401
Remote Similarity	0.6731	NPC79293
Remote Similarity	0.6731	NPC329541
Remote Similarity	0.6728	NPC11464
Remote Similarity	0.6728	NPC219664
Remote Similarity	0.6727	NPC274982
Remote Similarity	0.6723	NPC475533
Remote Similarity	0.6721	NPC471312
Remote Similarity	0.6718	NPC97367
Remote Similarity	0.6717	NPC14651
Remote Similarity	0.6717	NPC121658
Remote Similarity	0.6716	NPC20249
Remote Similarity	0.6713	NPC287208
Remote Similarity	0.6713	NPC470931
Remote Similarity	0.6712	NPC308906
Remote Similarity	0.6709	NPC15406
Remote Similarity	0.6709	NPC10904
Remote Similarity	0.6698	NPC329793
Remote Similarity	0.6695	NPC475315
Remote Similarity	0.6695	NPC324619
Remote Similarity	0.6695	NPC99891
Remote Similarity	0.6695	NPC217554
Remote Similarity	0.6684	NPC471323
Remote Similarity	0.6684	NPC24954
Remote Similarity	0.6683	NPC168486
Remote Similarity	0.6683	NPC222592
Remote Similarity	0.6683	NPC61350
Remote Similarity	0.6683	NPC271792
Remote Similarity	0.6682	NPC223427
Remote Similarity	0.6682	NPC185782
Remote Similarity	0.6682	NPC174672
Remote Similarity	0.6681	NPC469554
Remote Similarity	0.6681	NPC284141
Remote Similarity	0.6681	NPC470018
Remote Similarity	0.6667	NPC264176
Remote Similarity	0.6667	NPC472098
Remote Similarity	0.6667	NPC267423
Remote Similarity	0.6667	NPC116961
Remote Similarity	0.6667	NPC70259
Remote Similarity	0.6667	NPC270515
Remote Similarity	0.6667	NPC476044
Remote Similarity	0.6667	NPC203168
Remote Similarity	0.6652	NPC74575
Remote Similarity	0.6652	NPC110151

Drug Structure

NPD6219 OpenBabel08211709092D 29 32 0 0 1 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 1.3660 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -2.0878 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 -3.4641 -2.0000 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 -1.7321 -3.0000 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 -0.8660 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 -5.1962 0.0000 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 -6.0622 -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 -0.8660 -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 -2.5981 -1.5000 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 -2.5981 -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 -2.5981 -0.5000 0.0000 C 0 0 2 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 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 N 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 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 22 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 19 2 0 0 0 0 7 10 2 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 27 2 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 17 25 1 0 0 0 0 19 23 1 0 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 22 29 1 0 0 0 0 23 16 1 1 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009577
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	407.17
ALogP	-0.4737
MLogP	3.77
XLogP	7.329
HDA	1
HBD	0
Rotatable Bonds	9
TPSA	31.35
RO5 Violation	1