NPASS drugs

Drug Information

Drug ID:	NPD7222
Drug Name:	ERA-923
Molecular Formula:	C29H32N2O3
Canonical SMILES:	Oc1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O
Standard InCHI:	InChI=1S/C29H32N2O3/c1-21-27-19-25(33)11-14-28(27)31(29(21)23-7-9-24(32)10-8-23)20-22-5-12-26(13-6-22)34-18-17-30-15-3-2-4-16-30/h5-14,19,32-33H,2-4,15-18,20H2,1H3
Standard InCHIKey:	JICOGKJOQXTAIP-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD7222

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	362
0.1-0.2	1627
0.2-0.3	9653
0.3-0.4	3258
0.4-0.5	10286
0.5-0.6	3529
0.6-0.7	1701
0.7-0.8	434
0.8-0.85	38
0.85-0.9	2
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
High Similarity	0.8622	NPC472111
High Similarity	0.852	NPC223427
Intermediate Similarity	0.8492	NPC469589
Intermediate Similarity	0.835	NPC470931
Intermediate Similarity	0.835	NPC132642
Intermediate Similarity	0.8333	NPC476997
Intermediate Similarity	0.8333	NPC475774
Intermediate Similarity	0.8294	NPC476996
Intermediate Similarity	0.8294	NPC476998
Intermediate Similarity	0.8286	NPC473185
Intermediate Similarity	0.8269	NPC280272
Intermediate Similarity	0.825	NPC475841
Intermediate Similarity	0.825	NPC474145
Intermediate Similarity	0.8246	NPC476994
Intermediate Similarity	0.82	NPC329708
Intermediate Similarity	0.82	NPC165349
Intermediate Similarity	0.82	NPC264166
Intermediate Similarity	0.82	NPC47059
Intermediate Similarity	0.82	NPC274291
Intermediate Similarity	0.82	NPC118832
Intermediate Similarity	0.8186	NPC94157
Intermediate Similarity	0.8177	NPC66083
Intermediate Similarity	0.8088	NPC290689
Intermediate Similarity	0.8084	NPC475253
Intermediate Similarity	0.8058	NPC471080
Intermediate Similarity	0.8058	NPC266931
Intermediate Similarity	0.8058	NPC469592
Intermediate Similarity	0.8042	NPC283152
Intermediate Similarity	0.8042	NPC211997
Intermediate Similarity	0.8018	NPC295228
Intermediate Similarity	0.801	NPC280964
Intermediate Similarity	0.801	NPC472098
Intermediate Similarity	0.801	NPC114335
Intermediate Similarity	0.801	NPC48353
Intermediate Similarity	0.801	NPC202605
Intermediate Similarity	0.801	NPC112206
Intermediate Similarity	0.801	NPC141915
Intermediate Similarity	0.8	NPC329793
Intermediate Similarity	0.8	NPC11017
Intermediate Similarity	0.8	NPC249040
Intermediate Similarity	0.7989	NPC134586
Intermediate Similarity	0.7982	NPC476995
Intermediate Similarity	0.7982	NPC473183
Intermediate Similarity	0.798	NPC251090
Intermediate Similarity	0.797	NPC307963
Intermediate Similarity	0.797	NPC162484
Intermediate Similarity	0.7969	NPC176127
Intermediate Similarity	0.7952	NPC473179
Intermediate Similarity	0.7952	NPC193267
Intermediate Similarity	0.7952	NPC213530
Intermediate Similarity	0.795	NPC476582
Intermediate Similarity	0.795	NPC4071
Intermediate Similarity	0.795	NPC476578
Intermediate Similarity	0.7941	NPC193777
Intermediate Similarity	0.7937	NPC312872
Intermediate Similarity	0.7931	NPC285558
Intermediate Similarity	0.7921	NPC135887
Intermediate Similarity	0.7921	NPC199277
Intermediate Similarity	0.7921	NPC475112
Intermediate Similarity	0.7921	NPC291535
Intermediate Similarity	0.7921	NPC475085
Intermediate Similarity	0.7919	NPC99666
Intermediate Similarity	0.7917	NPC477531
Intermediate Similarity	0.7917	NPC476999
Intermediate Similarity	0.7915	NPC477533
Intermediate Similarity	0.7913	NPC5145
Intermediate Similarity	0.7907	NPC252251
Intermediate Similarity	0.7905	NPC469594
Intermediate Similarity	0.7902	NPC82548
Intermediate Similarity	0.7902	NPC475910
Intermediate Similarity	0.789	NPC473184
Intermediate Similarity	0.7885	NPC478074
Intermediate Similarity	0.7877	NPC477532
Intermediate Similarity	0.7874	NPC208284
Intermediate Similarity	0.787	NPC209174
Intermediate Similarity	0.7868	NPC92111
Intermediate Similarity	0.7861	NPC128823
Intermediate Similarity	0.7854	NPC313189
Intermediate Similarity	0.7854	NPC53344
Intermediate Similarity	0.785	NPC70956
Intermediate Similarity	0.785	NPC243834
Intermediate Similarity	0.7843	NPC16452
Intermediate Similarity	0.7843	NPC476581
Intermediate Similarity	0.7843	NPC475070
Intermediate Similarity	0.7843	NPC137929
Intermediate Similarity	0.7843	NPC164374
Intermediate Similarity	0.7843	NPC36229
Intermediate Similarity	0.7837	NPC264176
Intermediate Similarity	0.783	NPC472099
Intermediate Similarity	0.7828	NPC133140
Intermediate Similarity	0.7828	NPC195268
Intermediate Similarity	0.7826	NPC471304
Intermediate Similarity	0.7822	NPC176538
Intermediate Similarity	0.7822	NPC234197
Intermediate Similarity	0.7822	NPC477019
Intermediate Similarity	0.7822	NPC329747
Intermediate Similarity	0.782	NPC204446
Intermediate Similarity	0.7817	NPC76748
Intermediate Similarity	0.7805	NPC476106
Intermediate Similarity	0.7801	NPC288943
Intermediate Similarity	0.7799	NPC149471
Intermediate Similarity	0.7799	NPC271215
Intermediate Similarity	0.7795	NPC42591
Intermediate Similarity	0.7778	NPC209769
Intermediate Similarity	0.7778	NPC201697
Intermediate Similarity	0.7766	NPC296527
Intermediate Similarity	0.7763	NPC255800
Intermediate Similarity	0.7763	NPC329631
Intermediate Similarity	0.7763	NPC96584
Intermediate Similarity	0.7755	NPC204385
Intermediate Similarity	0.7752	NPC201508
Intermediate Similarity	0.7751	NPC316981
Intermediate Similarity	0.7751	NPC296482
Intermediate Similarity	0.7751	NPC53069
Intermediate Similarity	0.7751	NPC202768
Intermediate Similarity	0.775	NPC131017
Intermediate Similarity	0.7744	NPC62069
Intermediate Similarity	0.774	NPC199667
Intermediate Similarity	0.7737	NPC158129
Intermediate Similarity	0.7732	NPC206201
Intermediate Similarity	0.773	NPC26850
Intermediate Similarity	0.7723	NPC72211
Intermediate Similarity	0.7707	NPC469440
Intermediate Similarity	0.77	NPC79293
Intermediate Similarity	0.77	NPC279401
Intermediate Similarity	0.7696	NPC31930
Intermediate Similarity	0.7696	NPC267423
Intermediate Similarity	0.7692	NPC476116
Intermediate Similarity	0.7692	NPC473181
Intermediate Similarity	0.7688	NPC469390
Intermediate Similarity	0.7685	NPC287437
Intermediate Similarity	0.7681	NPC135549
Intermediate Similarity	0.7674	NPC118121
Intermediate Similarity	0.767	NPC470930
Intermediate Similarity	0.7665	NPC171171
Intermediate Similarity	0.766	NPC118511
Intermediate Similarity	0.7659	NPC211813
Intermediate Similarity	0.7656	NPC11464
Intermediate Similarity	0.7656	NPC188420
Intermediate Similarity	0.7656	NPC167860
Intermediate Similarity	0.7656	NPC123976
Intermediate Similarity	0.7653	NPC84478
Intermediate Similarity	0.7653	NPC23614
Intermediate Similarity	0.7653	NPC100079
Intermediate Similarity	0.765	NPC214980
Intermediate Similarity	0.7642	NPC470799
Intermediate Similarity	0.7642	NPC8022
Intermediate Similarity	0.7629	NPC88363
Intermediate Similarity	0.7624	NPC70259
Intermediate Similarity	0.7621	NPC245816
Intermediate Similarity	0.7621	NPC476138
Intermediate Similarity	0.7614	NPC314002
Intermediate Similarity	0.7608	NPC174758
Intermediate Similarity	0.759	NPC478032
Intermediate Similarity	0.7588	NPC242928
Intermediate Similarity	0.7586	NPC267928
Intermediate Similarity	0.7583	NPC96405
Intermediate Similarity	0.7583	NPC171409
Intermediate Similarity	0.7583	NPC26679
Intermediate Similarity	0.7583	NPC203168
Intermediate Similarity	0.7583	NPC251160
Intermediate Similarity	0.7581	NPC174049
Intermediate Similarity	0.758	NPC253580
Intermediate Similarity	0.7576	NPC61350
Intermediate Similarity	0.7574	NPC205934
Intermediate Similarity	0.7574	NPC43787
Intermediate Similarity	0.7573	NPC470678
Intermediate Similarity	0.7573	NPC295898
Intermediate Similarity	0.7571	NPC219664
Intermediate Similarity	0.757	NPC173080
Intermediate Similarity	0.757	NPC96321
Intermediate Similarity	0.757	NPC473822
Intermediate Similarity	0.7568	NPC26872
Intermediate Similarity	0.7568	NPC277351
Intermediate Similarity	0.7568	NPC39370
Intermediate Similarity	0.7563	NPC204717
Intermediate Similarity	0.7557	NPC469554
Intermediate Similarity	0.7557	NPC473186
Intermediate Similarity	0.7551	NPC474798
Intermediate Similarity	0.755	NPC106833
Intermediate Similarity	0.755	NPC469497
Intermediate Similarity	0.7548	NPC323345
Intermediate Similarity	0.7548	NPC470164
Intermediate Similarity	0.7547	NPC74562
Intermediate Similarity	0.7547	NPC316181
Intermediate Similarity	0.7547	NPC476287
Intermediate Similarity	0.7547	NPC151781
Intermediate Similarity	0.7545	NPC474183
Intermediate Similarity	0.7535	NPC46451
Intermediate Similarity	0.7534	NPC470126
Intermediate Similarity	0.7525	NPC473178
Intermediate Similarity	0.7525	NPC475190
Intermediate Similarity	0.7524	NPC232727
Intermediate Similarity	0.7523	NPC476041
Intermediate Similarity	0.7523	NPC304926
Intermediate Similarity	0.7523	NPC473449
Intermediate Similarity	0.7523	NPC473182
Intermediate Similarity	0.7513	NPC177404
Intermediate Similarity	0.7513	NPC220765
Intermediate Similarity	0.7512	NPC122463

Drug Structure

NPD7222 OpenBabel08211711362D 36 40 0 0 0 0 0 0 0 0999 V2000 -2.5772 0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 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 7.7942 -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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3783 -2.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0725 -1.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 -3.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 -2.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 2.6887 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 0.5646 1.7377 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 6.9282 -0.0000 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 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 2.1535 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 -1.5827 0.3364 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 -1.1215 -1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 -3.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 2.8966 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 -1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 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 -1.7452 -4.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 3.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -4.9885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 4.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 5 22 2 0 0 0 0 6 13 2 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 2 0 0 0 0 8 10 2 0 0 0 0 8 23 1 0 0 0 0 9 24 2 0 0 0 0 10 24 1 0 0 0 0 11 14 2 0 0 0 0 11 25 1 0 0 0 0 12 26 2 0 0 0 0 13 26 1 0 0 0 0 14 28 1 0 0 0 0 15 30 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 18 34 1 0 0 0 0 19 25 2 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 21 27 1 0 0 0 0 21 29 2 0 0 0 0 23 29 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 27 28 2 0 0 0 0 28 31 1 0 0 0 0 29 31 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000583
DrugBank	DB05414
ChEMBL	CHEMBL44426
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6433099
ChEBI
CAS Number	198480-55-6

Drug Properties

Molecular Weight	456.24
ALogP	-1.2123
MLogP	4.1
XLogP	5.561
HDA	2
HBD	2
Rotatable Bonds	10
TPSA	57.86
RO5 Violation	1