NPASS drugs

Drug Information

Drug ID:	NPD6742
Drug Name:	Efatutazone Hydrochloride
Molecular Formula:	C27H26N4O4S.2ClH
Canonical SMILES:	O=C1N=C(C(S1)Cc1ccc(cc1)OCc1nc2c(n1C)cc(cc2)Oc1cc(C)c(c(c1)C)N)O.Cl.Cl
Standard InCHI:	InChI=1S/C27H26N4O4S.2ClH/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23;;/h4-11,13,23H,12,14,28H2,1-3H3,(H,30,32,33);2*1H
Standard InCHIKey:	WFIOHOJEIMQCEG-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6742

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	470
0.1-0.2	3336
0.2-0.3	9499
0.3-0.4	8436
0.4-0.5	6449
0.5-0.6	2106
0.6-0.7	565
0.7-0.8	29
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	0.7437	NPC308906
Intermediate Similarity	0.7436	NPC242923
Intermediate Similarity	0.7391	NPC472066
Intermediate Similarity	0.7391	NPC472031
Intermediate Similarity	0.7391	NPC472067
Intermediate Similarity	0.7366	NPC187145
Intermediate Similarity	0.7313	NPC280638
Intermediate Similarity	0.7312	NPC472068
Intermediate Similarity	0.7309	NPC30540
Intermediate Similarity	0.7276	NPC160666
Intermediate Similarity	0.7224	NPC473185
Intermediate Similarity	0.7222	NPC39092
Intermediate Similarity	0.7137	NPC223427
Intermediate Similarity	0.7137	NPC475253
Intermediate Similarity	0.7126	NPC477806
Intermediate Similarity	0.7126	NPC477796
Intermediate Similarity	0.7126	NPC315822
Intermediate Similarity	0.7126	NPC477795
Intermediate Similarity	0.7126	NPC477805
Intermediate Similarity	0.7093	NPC56271
Intermediate Similarity	0.7078	NPC136924
Intermediate Similarity	0.7064	NPC162484
Intermediate Similarity	0.7061	NPC46970
Intermediate Similarity	0.7059	NPC469589
Intermediate Similarity	0.7059	NPC316756
Intermediate Similarity	0.7049	NPC132642
Intermediate Similarity	0.7049	NPC477533
Intermediate Similarity	0.7045	NPC227908
Intermediate Similarity	0.7008	NPC473179
Remote Similarity	0.6996	NPC473183
Remote Similarity	0.6988	NPC252251
Remote Similarity	0.6979	NPC470586
Remote Similarity	0.6971	NPC94157
Remote Similarity	0.6971	NPC48353
Remote Similarity	0.6942	NPC469592
Remote Similarity	0.6942	NPC471080
Remote Similarity	0.6935	NPC35761
Remote Similarity	0.6933	NPC472111
Remote Similarity	0.6932	NPC477531
Remote Similarity	0.692	NPC237978
Remote Similarity	0.6917	NPC473184
Remote Similarity	0.6904	NPC193777
Remote Similarity	0.6898	NPC469594
Remote Similarity	0.6898	NPC467439
Remote Similarity	0.6894	NPC18487
Remote Similarity	0.6892	NPC209174
Remote Similarity	0.6891	NPC470930
Remote Similarity	0.6883	NPC477532
Remote Similarity	0.6878	NPC475112
Remote Similarity	0.6878	NPC291535
Remote Similarity	0.6878	NPC475085
Remote Similarity	0.6875	NPC470931
Remote Similarity	0.687	NPC193267
Remote Similarity	0.687	NPC213530
Remote Similarity	0.6868	NPC150447
Remote Similarity	0.6867	NPC131017
Remote Similarity	0.6862	NPC476106
Remote Similarity	0.6857	NPC12100
Remote Similarity	0.6851	NPC72211
Remote Similarity	0.6846	NPC209769
Remote Similarity	0.6846	NPC201697
Remote Similarity	0.6842	NPC86078
Remote Similarity	0.684	NPC2497
Remote Similarity	0.6809	NPC243834
Remote Similarity	0.6809	NPC70956
Remote Similarity	0.6802	NPC250178
Remote Similarity	0.6797	NPC110741
Remote Similarity	0.6778	NPC475774
Remote Similarity	0.6777	NPC174758
Remote Similarity	0.6772	NPC469554
Remote Similarity	0.6766	NPC70259
Remote Similarity	0.6762	NPC294620
Remote Similarity	0.6761	NPC303658
Remote Similarity	0.676	NPC130570
Remote Similarity	0.6754	NPC118776
Remote Similarity	0.6749	NPC123976
Remote Similarity	0.6749	NPC5145
Remote Similarity	0.6749	NPC167860
Remote Similarity	0.6741	NPC314056
Remote Similarity	0.6736	NPC135887
Remote Similarity	0.6736	NPC82548
Remote Similarity	0.6736	NPC475910
Remote Similarity	0.6736	NPC199277
Remote Similarity	0.6735	NPC478074
Remote Similarity	0.6723	NPC43787
Remote Similarity	0.6723	NPC205934
Remote Similarity	0.6723	NPC11017
Remote Similarity	0.6723	NPC315957
Remote Similarity	0.6719	NPC314954
Remote Similarity	0.6695	NPC267423
Remote Similarity	0.6695	NPC232727
Remote Similarity	0.6694	NPC471603
Remote Similarity	0.6694	NPC26679
Remote Similarity	0.6694	NPC472098
Remote Similarity	0.6692	NPC171393
Remote Similarity	0.6692	NPC295452
Remote Similarity	0.6691	NPC478011
Remote Similarity	0.6681	NPC128823
Remote Similarity	0.668	NPC170114
Remote Similarity	0.668	NPC199667
Remote Similarity	0.668	NPC471614
Remote Similarity	0.668	NPC473182
Remote Similarity	0.6667	NPC184680
Remote Similarity	0.6667	NPC295898
Remote Similarity	0.6667	NPC314176
Remote Similarity	0.6667	NPC478013
Remote Similarity	0.6655	NPC477633
Remote Similarity	0.6654	NPC471762
Remote Similarity	0.6654	NPC277351
Remote Similarity	0.6654	NPC99891
Remote Similarity	0.6653	NPC176538
Remote Similarity	0.6653	NPC329747
Remote Similarity	0.6642	NPC67401
Remote Similarity	0.6641	NPC101543
Remote Similarity	0.6641	NPC470785
Remote Similarity	0.664	NPC470549
Remote Similarity	0.664	NPC202503
Remote Similarity	0.6639	NPC473181
Remote Similarity	0.6639	NPC174672
Remote Similarity	0.6628	NPC295228
Remote Similarity	0.6626	NPC264176
Remote Similarity	0.6625	NPC476044
Remote Similarity	0.6619	NPC279589
Remote Similarity	0.6615	NPC329631
Remote Similarity	0.6614	NPC60621
Remote Similarity	0.6614	NPC310118
Remote Similarity	0.6614	NPC110151
Remote Similarity	0.6614	NPC17305
Remote Similarity	0.6614	NPC157931
Remote Similarity	0.6613	NPC274982
Remote Similarity	0.6613	NPC470799
Remote Similarity	0.6613	NPC8022
Remote Similarity	0.6612	NPC11464
Remote Similarity	0.6612	NPC285558
Remote Similarity	0.6609	NPC144114
Remote Similarity	0.6609	NPC477891
Remote Similarity	0.6604	NPC26543
Remote Similarity	0.6602	NPC28945
Remote Similarity	0.6602	NPC285343
Remote Similarity	0.6601	NPC98371
Remote Similarity	0.6601	NPC313884
Remote Similarity	0.6599	NPC476287
Remote Similarity	0.6599	NPC266931
Remote Similarity	0.6598	NPC287208
Remote Similarity	0.6595	NPC45048
Remote Similarity	0.6589	NPC39370
Remote Similarity	0.6588	NPC194740
Remote Similarity	0.6588	NPC476997
Remote Similarity	0.6587	NPC280272
Remote Similarity	0.6579	NPC133609
Remote Similarity	0.6577	NPC474183
Remote Similarity	0.6577	NPC470784
Remote Similarity	0.6576	NPC473186
Remote Similarity	0.6575	NPC103687
Remote Similarity	0.6575	NPC132631
Remote Similarity	0.6574	NPC472099
Remote Similarity	0.6571	NPC185782
Remote Similarity	0.657	NPC476138
Remote Similarity	0.657	NPC478012
Remote Similarity	0.657	NPC245816
Remote Similarity	0.6567	NPC303374
Remote Similarity	0.6567	NPC314573
Remote Similarity	0.6562	NPC476996
Remote Similarity	0.6562	NPC115595
Remote Similarity	0.6562	NPC476998
Remote Similarity	0.6559	NPC316981
Remote Similarity	0.6555	NPC251090
Remote Similarity	0.6552	NPC84478
Remote Similarity	0.6545	NPC219664
Remote Similarity	0.6543	NPC475070
Remote Similarity	0.654	NPC307963
Remote Similarity	0.654	NPC475190
Remote Similarity	0.6538	NPC66083
Remote Similarity	0.6538	NPC6786
Remote Similarity	0.6531	NPC476465
Remote Similarity	0.6527	NPC267928
Remote Similarity	0.6527	NPC153042
Remote Similarity	0.6523	NPC66777
Remote Similarity	0.6523	NPC476994
Remote Similarity	0.652	NPC305984
Remote Similarity	0.6519	NPC63109
Remote Similarity	0.6518	NPC208284
Remote Similarity	0.6516	NPC474145
Remote Similarity	0.6516	NPC475841
Remote Similarity	0.6515	NPC329793
Remote Similarity	0.6515	NPC19872
Remote Similarity	0.6515	NPC25897
Remote Similarity	0.6511	NPC242928
Remote Similarity	0.6509	NPC176127
Remote Similarity	0.65	NPC473187
Remote Similarity	0.6498	NPC79213
Remote Similarity	0.6494	NPC74619
Remote Similarity	0.6494	NPC478006
Remote Similarity	0.6493	NPC189079
Remote Similarity	0.6492	NPC203168
Remote Similarity	0.6492	NPC473180
Remote Similarity	0.6489	NPC477861
Remote Similarity	0.6487	NPC477634
Remote Similarity	0.6486	NPC220852
Remote Similarity	0.6486	NPC141053

Drug Structure

NPD6742 OpenBabel08211710072D 41 43 0 0 1 0 0 0 0 0999 V2000 15.0108 -7.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5467 -7.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4206 -4.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1418 -3.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1418 -4.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1418 -3.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1418 -4.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4127 -2.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5467 -2.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1447 -5.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4127 -5.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 -3.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5467 -4.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1418 -3.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1447 -6.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4127 -6.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6418 -3.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6418 -3.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4127 -3.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2787 -5.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6806 -2.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6806 -3.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1418 -3.0772 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1418 -3.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2787 -7.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -2.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8054 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2787 -8.0772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7296 -2.2682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 -1.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7296 -3.8862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -3.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6418 -3.9432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2787 -4.0772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 -2.1637 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.2886 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -9.5772 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.4127 -8.5772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1447 -8.5772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 17 2 0 0 0 0 5 7 2 0 0 0 0 5 17 1 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 21 1 0 0 0 0 10 15 1 0 0 0 0 10 20 2 0 0 0 0 11 16 2 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 19 2 0 0 0 0 13 22 1 0 0 0 0 14 24 1 0 0 0 0 14 34 1 0 0 0 0 15 25 2 0 0 0 0 16 25 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 29 1 0 0 0 0 22 31 1 0 0 0 0 23 26 1 0 0 0 0 23 36 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 25 28 1 0 0 0 0 26 30 2 0 0 0 0 26 32 1 0 0 0 0 27 30 1 0 0 0 0 27 33 2 0 0 0 0 27 36 1 0 0 0 0 28 39 1 0 0 0 0 28 40 1 0 0 0 0 32 41 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	502.17
ALogP	0.516
MLogP	3.44
XLogP	4.923
HDA	6
HBD	2
Rotatable Bonds	12
TPSA	137.26
RO5 Violation	0