NPASS drugs

Drug Information

Drug ID:	NPD2286
Drug Name:	ERB-196
Molecular Formula:	C17H10FNO2
Canonical SMILES:	N#Cc1cc(cc2c1cc(O)cc2)c1ccc(c(c1)F)O
Standard InCHI:	InChI=1S/C17H10FNO2/c18-16-7-10(2-4-17(16)21)12-5-11-1-3-14(20)8-15(11)13(6-12)9-19/h1-8,20-21H
Standard InCHIKey:	NSSOSHDCWCMNDM-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2286

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	200
0.1-0.2	1676
0.2-0.3	3597
0.3-0.4	8942
0.4-0.5	4747
0.5-0.6	8301
0.6-0.7	2917
0.7-0.8	488
0.8-0.85	16
0.85-0.9	6
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	0.8684	NPC314187
High Similarity	0.8621	NPC46940
High Similarity	0.8547	NPC322239
High Similarity	0.8547	NPC715
High Similarity	0.8547	NPC321589
High Similarity	0.8534	NPC95716
Intermediate Similarity	0.8435	NPC11554
Intermediate Similarity	0.8417	NPC299180
Intermediate Similarity	0.8319	NPC195922
Intermediate Similarity	0.8211	NPC103916
Intermediate Similarity	0.8205	NPC58865
Intermediate Similarity	0.8182	NPC261973
Intermediate Similarity	0.8167	NPC249270
Intermediate Similarity	0.813	NPC176893
Intermediate Similarity	0.8125	NPC32674
Intermediate Similarity	0.8087	NPC238696
Intermediate Similarity	0.8067	NPC151537
Intermediate Similarity	0.8067	NPC176279
Intermediate Similarity	0.8067	NPC260323
Intermediate Similarity	0.8034	NPC151477
Intermediate Similarity	0.8	NPC168829
Intermediate Similarity	0.8	NPC250323
Intermediate Similarity	0.7983	NPC141782
Intermediate Similarity	0.7951	NPC192948
Intermediate Similarity	0.7951	NPC35797
Intermediate Similarity	0.7949	NPC271274
Intermediate Similarity	0.7949	NPC54765
Intermediate Similarity	0.7946	NPC274678
Intermediate Similarity	0.7931	NPC327811
Intermediate Similarity	0.7931	NPC288411
Intermediate Similarity	0.7931	NPC254965
Intermediate Similarity	0.7917	NPC322753
Intermediate Similarity	0.7886	NPC38893
Intermediate Similarity	0.7886	NPC308311
Intermediate Similarity	0.7886	NPC471668
Intermediate Similarity	0.7886	NPC219112
Intermediate Similarity	0.7886	NPC477137
Intermediate Similarity	0.7874	NPC176208
Intermediate Similarity	0.7869	NPC268160
Intermediate Similarity	0.7863	NPC138942
Intermediate Similarity	0.7863	NPC117115
Intermediate Similarity	0.7833	NPC13482
Intermediate Similarity	0.7833	NPC296683
Intermediate Similarity	0.7823	NPC304510
Intermediate Similarity	0.7823	NPC172219
Intermediate Similarity	0.7823	NPC477136
Intermediate Similarity	0.7815	NPC95344
Intermediate Similarity	0.7807	NPC156313
Intermediate Similarity	0.7805	NPC147179
Intermediate Similarity	0.7797	NPC21594
Intermediate Similarity	0.776	NPC471671
Intermediate Similarity	0.776	NPC328694
Intermediate Similarity	0.7742	NPC308828
Intermediate Similarity	0.7742	NPC92
Intermediate Similarity	0.7742	NPC469663
Intermediate Similarity	0.7734	NPC71094
Intermediate Similarity	0.7724	NPC107240
Intermediate Similarity	0.7719	NPC292730
Intermediate Similarity	0.7719	NPC216520
Intermediate Similarity	0.7719	NPC82664
Intermediate Similarity	0.7719	NPC132271
Intermediate Similarity	0.7699	NPC76938
Intermediate Similarity	0.7699	NPC151715
Intermediate Similarity	0.7698	NPC469644
Intermediate Similarity	0.7698	NPC126002
Intermediate Similarity	0.7698	NPC151197
Intermediate Similarity	0.7698	NPC93071
Intermediate Similarity	0.7692	NPC233827
Intermediate Similarity	0.7692	NPC168393
Intermediate Similarity	0.7686	NPC132720
Intermediate Similarity	0.768	NPC16030
Intermediate Similarity	0.768	NPC470760
Intermediate Similarity	0.7679	NPC45040
Intermediate Similarity	0.7674	NPC12824
Intermediate Similarity	0.7672	NPC211885
Intermediate Similarity	0.7667	NPC233835
Intermediate Similarity	0.7667	NPC262365
Intermediate Similarity	0.7661	NPC84999
Intermediate Similarity	0.7661	NPC469719
Intermediate Similarity	0.7661	NPC246760
Intermediate Similarity	0.7652	NPC215300
Intermediate Similarity	0.7642	NPC317869
Intermediate Similarity	0.7642	NPC117846
Intermediate Similarity	0.7632	NPC32714
Intermediate Similarity	0.7632	NPC26244
Intermediate Similarity	0.7627	NPC272029
Intermediate Similarity	0.7623	NPC77772
Intermediate Similarity	0.7619	NPC469609
Intermediate Similarity	0.7619	NPC48342
Intermediate Similarity	0.7619	NPC164649
Intermediate Similarity	0.7615	NPC224342
Intermediate Similarity	0.7615	NPC164014
Intermediate Similarity	0.7607	NPC51015
Intermediate Similarity	0.7603	NPC202647
Intermediate Similarity	0.76	NPC115808
Intermediate Similarity	0.7589	NPC151764
Intermediate Similarity	0.7586	NPC92730
Intermediate Similarity	0.7578	NPC259703
Intermediate Similarity	0.7578	NPC32322
Intermediate Similarity	0.7578	NPC129176
Intermediate Similarity	0.7578	NPC71870
Intermediate Similarity	0.7576	NPC53781
Intermediate Similarity	0.7565	NPC473388
Intermediate Similarity	0.7565	NPC202986
Intermediate Similarity	0.7563	NPC239291
Intermediate Similarity	0.7561	NPC471179
Intermediate Similarity	0.7559	NPC42657
Intermediate Similarity	0.7544	NPC128062
Intermediate Similarity	0.7541	NPC44732
Intermediate Similarity	0.7541	NPC224870
Intermediate Similarity	0.754	NPC25648
Intermediate Similarity	0.7521	NPC294741
Intermediate Similarity	0.7519	NPC38017
Intermediate Similarity	0.7519	NPC162935
Intermediate Similarity	0.7519	NPC249340
Intermediate Similarity	0.75	NPC67250
Intermediate Similarity	0.75	NPC69006
Intermediate Similarity	0.75	NPC190501
Intermediate Similarity	0.75	NPC99734
Intermediate Similarity	0.75	NPC35341
Intermediate Similarity	0.75	NPC260832
Intermediate Similarity	0.75	NPC225464
Intermediate Similarity	0.75	NPC283508
Intermediate Similarity	0.75	NPC135467
Intermediate Similarity	0.75	NPC263753
Intermediate Similarity	0.75	NPC318552
Intermediate Similarity	0.7481	NPC72669
Intermediate Similarity	0.7481	NPC474517
Intermediate Similarity	0.748	NPC470770
Intermediate Similarity	0.748	NPC308689
Intermediate Similarity	0.748	NPC63010
Intermediate Similarity	0.748	NPC4493
Intermediate Similarity	0.748	NPC225679
Intermediate Similarity	0.748	NPC476632
Intermediate Similarity	0.748	NPC266937
Intermediate Similarity	0.748	NPC154030
Intermediate Similarity	0.748	NPC165770
Intermediate Similarity	0.7479	NPC30506
Intermediate Similarity	0.7479	NPC471511
Intermediate Similarity	0.7479	NPC323810
Intermediate Similarity	0.7463	NPC276238
Intermediate Similarity	0.7462	NPC11250
Intermediate Similarity	0.7462	NPC297057
Intermediate Similarity	0.746	NPC141001
Intermediate Similarity	0.7459	NPC228343
Intermediate Similarity	0.7459	NPC254833
Intermediate Similarity	0.7458	NPC12221
Intermediate Similarity	0.7456	NPC271440
Intermediate Similarity	0.7442	NPC328504
Intermediate Similarity	0.7442	NPC241001
Intermediate Similarity	0.744	NPC471534
Intermediate Similarity	0.7436	NPC51333
Intermediate Similarity	0.7436	NPC216468
Intermediate Similarity	0.7436	NPC78119
Intermediate Similarity	0.7436	NPC132078
Intermediate Similarity	0.7434	NPC192
Intermediate Similarity	0.7419	NPC43525
Intermediate Similarity	0.7419	NPC286222
Intermediate Similarity	0.7419	NPC166995
Intermediate Similarity	0.7419	NPC228988
Intermediate Similarity	0.7419	NPC302371
Intermediate Similarity	0.7419	NPC228425
Intermediate Similarity	0.7419	NPC62867
Intermediate Similarity	0.7419	NPC177962
Intermediate Similarity	0.7414	NPC312132
Intermediate Similarity	0.7414	NPC259512
Intermediate Similarity	0.7405	NPC471187
Intermediate Similarity	0.7395	NPC135784
Intermediate Similarity	0.7391	NPC245187
Intermediate Similarity	0.7388	NPC96024
Intermediate Similarity	0.7385	NPC154696
Intermediate Similarity	0.7385	NPC77569
Intermediate Similarity	0.7385	NPC253627
Intermediate Similarity	0.7385	NPC142198
Intermediate Similarity	0.7385	NPC475166
Intermediate Similarity	0.7385	NPC120545
Intermediate Similarity	0.7373	NPC225506
Intermediate Similarity	0.7373	NPC213730
Intermediate Similarity	0.7373	NPC72729
Intermediate Similarity	0.7368	NPC304541
Intermediate Similarity	0.7368	NPC145659
Intermediate Similarity	0.7368	NPC9292
Intermediate Similarity	0.7368	NPC170485
Intermediate Similarity	0.7364	NPC478121
Intermediate Similarity	0.736	NPC141003
Intermediate Similarity	0.736	NPC471485
Intermediate Similarity	0.736	NPC35344
Intermediate Similarity	0.7353	NPC282508
Intermediate Similarity	0.735	NPC77492
Intermediate Similarity	0.735	NPC6597
Intermediate Similarity	0.735	NPC79241
Intermediate Similarity	0.7348	NPC181334
Intermediate Similarity	0.7348	NPC228503
Intermediate Similarity	0.7348	NPC138248
Intermediate Similarity	0.7348	NPC61685
Intermediate Similarity	0.7344	NPC206
Intermediate Similarity	0.7339	NPC469912
Intermediate Similarity	0.7339	NPC224527
Intermediate Similarity	0.7333	NPC241891
Intermediate Similarity	0.7333	NPC89769

Drug Structure

NPD2286 OpenBabel08211702172D 23 25 0 0 0 0 0 0 0 0999 V2000 -5.1962 1.0000 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 -6.0622 1.5000 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 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 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 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 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 -4.3301 1.5000 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 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 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 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 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 -7.7942 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 14 1 0 0 0 0 4 17 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 19 3 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 13 15 2 0 0 0 0 14 20 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001036
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	279.07
ALogP	-0.4062
MLogP	2.89
XLogP	3.806
HDA	1
HBD	2
Rotatable Bonds	4
TPSA	64.25
RO5 Violation	0