NPASS drugs

Drug Information

Drug ID:	NPD6736
Drug Name:	ER-34122
Molecular Formula:	C27H26ClN3O5
Canonical SMILES:	COc1ccc(cc1)n1nc(cc1c1ccc(cc1)OC)C(c1ccc(c(c1)C(=N)O)Cl)(OC)OC
Standard InCHI:	InChI=1S/C27H26ClN3O5/c1-33-20-10-5-17(6-11-20)24-16-25(30-31(24)19-8-12-21(34-2)13-9-19)27(35-3,36-4)18-7-14-23(28)22(15-18)26(29)32/h5-16H,1-4H3,(H2,29,32)
Standard InCHIKey:	USJVSASRKOHVHQ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6736

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	440
0.1-0.2	2194
0.2-0.3	10276
0.3-0.4	3644
0.4-0.5	11306
0.5-0.6	2365
0.6-0.7	631
0.7-0.8	33
0.8-0.85	1
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	0.8159	NPC471593
Intermediate Similarity	0.7454	NPC223427
Intermediate Similarity	0.7336	NPC243834
Intermediate Similarity	0.7336	NPC70956
Intermediate Similarity	0.7273	NPC193777
Intermediate Similarity	0.7225	NPC473179
Intermediate Similarity	0.7189	NPC128823
Intermediate Similarity	0.7182	NPC164374
Intermediate Similarity	0.7182	NPC137929
Intermediate Similarity	0.7169	NPC475112
Intermediate Similarity	0.7169	NPC291535
Intermediate Similarity	0.7169	NPC475085
Intermediate Similarity	0.7163	NPC131017
Intermediate Similarity	0.7136	NPC162484
Intermediate Similarity	0.7118	NPC132642
Intermediate Similarity	0.7111	NPC48353
Intermediate Similarity	0.7098	NPC199667
Intermediate Similarity	0.7091	NPC135887
Intermediate Similarity	0.7091	NPC199277
Intermediate Similarity	0.7087	NPC477532
Intermediate Similarity	0.7082	NPC473185
Intermediate Similarity	0.7072	NPC476106
Intermediate Similarity	0.707	NPC280964
Intermediate Similarity	0.707	NPC141915
Intermediate Similarity	0.707	NPC114335
Intermediate Similarity	0.7064	NPC72211
Intermediate Similarity	0.7062	NPC62069
Intermediate Similarity	0.7054	NPC473181
Intermediate Similarity	0.7051	NPC252251
Intermediate Similarity	0.7035	NPC94157
Intermediate Similarity	0.7014	NPC176127
Intermediate Similarity	0.7009	NPC242928
Intermediate Similarity	0.7004	NPC266931
Intermediate Similarity	0.7004	NPC180504
Remote Similarity	0.6995	NPC204385
Remote Similarity	0.6992	NPC477531
Remote Similarity	0.6972	NPC70259
Remote Similarity	0.6967	NPC206201
Remote Similarity	0.6967	NPC474798
Remote Similarity	0.6957	NPC469594
Remote Similarity	0.6955	NPC18487
Remote Similarity	0.6952	NPC88363
Remote Similarity	0.6949	NPC209174
Remote Similarity	0.6933	NPC470931
Remote Similarity	0.6933	NPC475910
Remote Similarity	0.6927	NPC205934
Remote Similarity	0.6927	NPC43787
Remote Similarity	0.6923	NPC329747
Remote Similarity	0.6923	NPC329793
Remote Similarity	0.692	NPC472111
Remote Similarity	0.6908	NPC477888
Remote Similarity	0.6906	NPC475774
Remote Similarity	0.6904	NPC277351
Remote Similarity	0.6903	NPC209769
Remote Similarity	0.6903	NPC201697
Remote Similarity	0.6901	NPC84478
Remote Similarity	0.6895	NPC472193
Remote Similarity	0.689	NPC312872
Remote Similarity	0.6886	NPC473180
Remote Similarity	0.6881	NPC307963
Remote Similarity	0.6881	NPC79293
Remote Similarity	0.6881	NPC279401
Remote Similarity	0.6875	NPC470930
Remote Similarity	0.6872	NPC11464
Remote Similarity	0.6869	NPC94943
Remote Similarity	0.6864	NPC153042
Remote Similarity	0.6862	NPC473182
Remote Similarity	0.6856	NPC469592
Remote Similarity	0.6856	NPC478074
Remote Similarity	0.6856	NPC471080
Remote Similarity	0.6852	NPC246700
Remote Similarity	0.6852	NPC128751
Remote Similarity	0.6847	NPC26850
Remote Similarity	0.6846	NPC473183
Remote Similarity	0.6844	NPC474145
Remote Similarity	0.6844	NPC475841
Remote Similarity	0.6842	NPC208284
Remote Similarity	0.6842	NPC87413
Remote Similarity	0.684	NPC314552
Remote Similarity	0.6838	NPC280272
Remote Similarity	0.6835	NPC476997
Remote Similarity	0.6828	NPC469589
Remote Similarity	0.6824	NPC174049
Remote Similarity	0.6824	NPC477533
Remote Similarity	0.6822	NPC202503
Remote Similarity	0.6822	NPC190007
Remote Similarity	0.682	NPC469497
Remote Similarity	0.682	NPC106833
Remote Similarity	0.682	NPC474192
Remote Similarity	0.682	NPC475720
Remote Similarity	0.6818	NPC251090
Remote Similarity	0.6816	NPC267423
Remote Similarity	0.6814	NPC474595
Remote Similarity	0.681	NPC204446
Remote Similarity	0.6807	NPC476996
Remote Similarity	0.6807	NPC476998
Remote Similarity	0.6806	NPC66083
Remote Similarity	0.6804	NPC475190
Remote Similarity	0.68	NPC285558
Remote Similarity	0.6798	NPC471304
Remote Similarity	0.6786	NPC66815
Remote Similarity	0.6781	NPC213530
Remote Similarity	0.6781	NPC193267
Remote Similarity	0.6776	NPC212535
Remote Similarity	0.677	NPC300156
Remote Similarity	0.6765	NPC274640
Remote Similarity	0.6765	NPC476994
Remote Similarity	0.6763	NPC473184
Remote Similarity	0.6758	NPC99666
Remote Similarity	0.6756	NPC469440
Remote Similarity	0.6751	NPC200888
Remote Similarity	0.6749	NPC11408
Remote Similarity	0.6745	NPC283152
Remote Similarity	0.6743	NPC76748
Remote Similarity	0.6741	NPC476044
Remote Similarity	0.674	NPC321428
Remote Similarity	0.674	NPC313189
Remote Similarity	0.6738	NPC184408
Remote Similarity	0.6736	NPC473187
Remote Similarity	0.6726	NPC165349
Remote Similarity	0.6726	NPC329708
Remote Similarity	0.6726	NPC47059
Remote Similarity	0.6726	NPC264166
Remote Similarity	0.6726	NPC274291
Remote Similarity	0.6726	NPC118832
Remote Similarity	0.6726	NPC287437
Remote Similarity	0.6725	NPC188420
Remote Similarity	0.6724	NPC170114
Remote Similarity	0.6713	NPC42591
Remote Similarity	0.6712	NPC92111
Remote Similarity	0.671	NPC149471
Remote Similarity	0.671	NPC271215
Remote Similarity	0.6709	NPC148409
Remote Similarity	0.6708	NPC475253
Remote Similarity	0.67	NPC26872
Remote Similarity	0.6697	NPC296527
Remote Similarity	0.6696	NPC45190
Remote Similarity	0.6696	NPC234197
Remote Similarity	0.6696	NPC11017
Remote Similarity	0.6696	NPC477019
Remote Similarity	0.6695	NPC118121
Remote Similarity	0.6694	NPC217554
Remote Similarity	0.6682	NPC133140
Remote Similarity	0.6682	NPC195268
Remote Similarity	0.6681	NPC470549
Remote Similarity	0.6681	NPC174760
Remote Similarity	0.6681	NPC150239
Remote Similarity	0.668	NPC284141
Remote Similarity	0.6667	NPC4687
Remote Similarity	0.6667	NPC177404
Remote Similarity	0.6667	NPC316981
Remote Similarity	0.6667	NPC251160
Remote Similarity	0.6667	NPC202768
Remote Similarity	0.6667	NPC296482
Remote Similarity	0.6667	NPC96321
Remote Similarity	0.6667	NPC53069
Remote Similarity	0.6667	NPC203168
Remote Similarity	0.6653	NPC475816
Remote Similarity	0.6653	NPC473105
Remote Similarity	0.6653	NPC323198
Remote Similarity	0.6652	NPC219664
Remote Similarity	0.6652	NPC470799
Remote Similarity	0.6652	NPC8022
Remote Similarity	0.6639	NPC177056
Remote Similarity	0.6639	NPC476995
Remote Similarity	0.6638	NPC39679
Remote Similarity	0.6636	NPC469390
Remote Similarity	0.6636	NPC72980
Remote Similarity	0.6635	NPC118511
Remote Similarity	0.6624	NPC144452
Remote Similarity	0.6624	NPC122463
Remote Similarity	0.6623	NPC470164
Remote Similarity	0.6623	NPC323345
Remote Similarity	0.6623	NPC304183
Remote Similarity	0.6622	NPC176538
Remote Similarity	0.662	NPC56618
Remote Similarity	0.662	NPC288943
Remote Similarity	0.6609	NPC235076
Remote Similarity	0.6606	NPC61350
Remote Similarity	0.6605	NPC478032
Remote Similarity	0.6604	NPC474409
Remote Similarity	0.6598	NPC295228
Remote Similarity	0.6596	NPC473041
Remote Similarity	0.6596	NPC100079
Remote Similarity	0.6596	NPC247803
Remote Similarity	0.6596	NPC23614
Remote Similarity	0.6595	NPC202605
Remote Similarity	0.6595	NPC112206
Remote Similarity	0.6595	NPC26679
Remote Similarity	0.6594	NPC249583
Remote Similarity	0.6594	NPC135549
Remote Similarity	0.6591	NPC172355
Remote Similarity	0.6582	NPC280799
Remote Similarity	0.658	NPC5145
Remote Similarity	0.658	NPC167860
Remote Similarity	0.658	NPC123976
Remote Similarity	0.6579	NPC475070
Remote Similarity	0.6578	NPC4071
Remote Similarity	0.6578	NPC476582
Remote Similarity	0.6578	NPC476578

Drug Structure

NPD6736 OpenBabel08211710072D 38 41 0 0 0 0 0 0 0 0999 V2000 -0.0570 -5.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 -0.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 3.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 3.3424 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 3.6194 1.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -1.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 0.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4284 0.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6013 0.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7058 1.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8532 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 -0.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3239 -0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3058 -1.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1329 -0.5911 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3922 -1.8113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 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 4.1148 -1.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -4.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8042 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 2.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 -2.8058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0103 -2.9868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 5 10 1 0 0 0 0 5 17 2 0 0 0 0 6 11 2 0 0 0 0 6 17 1 0 0 0 0 7 14 2 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 2 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 21 1 0 0 0 0 14 23 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 24 1 0 0 0 0 18 27 1 0 0 0 0 19 31 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 28 1 0 0 0 0 24 31 1 0 0 0 0 25 27 1 0 0 0 0 25 30 2 0 0 0 0 26 29 2 0 0 0 0 26 32 1 0 0 0 0 27 35 1 0 0 0 0 27 36 1 0 0 0 0 29 37 1 0 0 0 0 30 31 1 0 0 0 0 32 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005668
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	507.16
ALogP	0.4887
MLogP	3.44
XLogP	5.866
HDA	6
HBD	2
Rotatable Bonds	15
TPSA	98.3
RO5 Violation	1