NPASS drugs

Drug Information

Drug ID:	NPD5827
Drug Name:	E-4177
Molecular Formula:	C24H21N3O2
Canonical SMILES:	OC(=O)c1ccccc1c1ccc(cc1)Cn1c(nc2c1nccc2C)C1CC1
Standard InCHI:	InChI=1S/C24H21N3O2/c1-15-12-13-25-23-21(15)26-22(18-10-11-18)27(23)14-16-6-8-17(9-7-16)19-4-2-3-5-20(19)24(28)29/h2-9,12-13,18H,10-11,14H2,1H3,(H,28,29)
Standard InCHIKey:	VWWMGPCUZVOLLK-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5827

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	343
0.1-0.2	2046
0.2-0.3	9254
0.3-0.4	12318
0.4-0.5	4272
0.5-0.6	1484
0.6-0.7	1126
0.7-0.8	45
0.8-0.85	2
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	0.8317	NPC474916
Intermediate Similarity	0.8257	NPC116622
Intermediate Similarity	0.7895	NPC57398
Intermediate Similarity	0.7569	NPC471603
Intermediate Similarity	0.755	NPC317054
Intermediate Similarity	0.7419	NPC243850
Intermediate Similarity	0.7387	NPC62995
Intermediate Similarity	0.7325	NPC74619
Intermediate Similarity	0.7313	NPC229893
Intermediate Similarity	0.7297	NPC282247
Intermediate Similarity	0.7288	NPC295452
Intermediate Similarity	0.7288	NPC171393
Intermediate Similarity	0.7277	NPC27041
Intermediate Similarity	0.7269	NPC54537
Intermediate Similarity	0.7246	NPC243058
Intermediate Similarity	0.7227	NPC116555
Intermediate Similarity	0.7213	NPC63109
Intermediate Similarity	0.7176	NPC81535
Intermediate Similarity	0.7169	NPC472259
Intermediate Similarity	0.7156	NPC472289
Intermediate Similarity	0.7149	NPC266249
Intermediate Similarity	0.7143	NPC90415
Intermediate Similarity	0.713	NPC212213
Intermediate Similarity	0.7129	NPC285923
Intermediate Similarity	0.7129	NPC41717
Intermediate Similarity	0.7129	NPC203635
Intermediate Similarity	0.7124	NPC267811
Intermediate Similarity	0.7122	NPC469938
Intermediate Similarity	0.7109	NPC278434
Intermediate Similarity	0.7098	NPC118940
Intermediate Similarity	0.7087	NPC130570
Intermediate Similarity	0.7085	NPC123839
Intermediate Similarity	0.7083	NPC141454
Intermediate Similarity	0.708	NPC177996
Intermediate Similarity	0.708	NPC147983
Intermediate Similarity	0.7067	NPC24864
Intermediate Similarity	0.7062	NPC62749
Intermediate Similarity	0.7059	NPC238457
Intermediate Similarity	0.7053	NPC219848
Intermediate Similarity	0.7032	NPC471944
Intermediate Similarity	0.703	NPC478182
Intermediate Similarity	0.7022	NPC6865
Intermediate Similarity	0.7022	NPC153980
Intermediate Similarity	0.7019	NPC256268
Intermediate Similarity	0.7014	NPC476341
Intermediate Similarity	0.7014	NPC282103
Intermediate Similarity	0.7	NPC211813
Remote Similarity	0.6987	NPC48317
Remote Similarity	0.6978	NPC72956
Remote Similarity	0.6978	NPC82370
Remote Similarity	0.6972	NPC239954
Remote Similarity	0.6968	NPC200836
Remote Similarity	0.6968	NPC53144
Remote Similarity	0.6967	NPC207851
Remote Similarity	0.6963	NPC83111
Remote Similarity	0.6944	NPC198673
Remote Similarity	0.6938	NPC213468
Remote Similarity	0.6903	NPC242923
Remote Similarity	0.6898	NPC324149
Remote Similarity	0.6895	NPC102008
Remote Similarity	0.6895	NPC168911
Remote Similarity	0.6894	NPC156003
Remote Similarity	0.6892	NPC165599
Remote Similarity	0.6887	NPC46895
Remote Similarity	0.6881	NPC293487
Remote Similarity	0.6878	NPC207686
Remote Similarity	0.6878	NPC279189
Remote Similarity	0.6878	NPC469308
Remote Similarity	0.6878	NPC200553
Remote Similarity	0.6878	NPC56233
Remote Similarity	0.6872	NPC471193
Remote Similarity	0.6872	NPC471194
Remote Similarity	0.6869	NPC254762
Remote Similarity	0.6861	NPC314648
Remote Similarity	0.6856	NPC322064
Remote Similarity	0.6856	NPC471192
Remote Similarity	0.6852	NPC138370
Remote Similarity	0.6851	NPC476491
Remote Similarity	0.6848	NPC77101
Remote Similarity	0.6847	NPC328596
Remote Similarity	0.6847	NPC328318
Remote Similarity	0.6842	NPC234078
Remote Similarity	0.6842	NPC221100
Remote Similarity	0.684	NPC48938
Remote Similarity	0.6833	NPC470279
Remote Similarity	0.6827	NPC477976
Remote Similarity	0.6825	NPC61011
Remote Similarity	0.6825	NPC73994
Remote Similarity	0.682	NPC174489
Remote Similarity	0.6818	NPC131887
Remote Similarity	0.6796	NPC478183
Remote Similarity	0.6794	NPC139763
Remote Similarity	0.6792	NPC191415
Remote Similarity	0.6792	NPC477891
Remote Similarity	0.6792	NPC162002
Remote Similarity	0.6792	NPC113626
Remote Similarity	0.679	NPC39092
Remote Similarity	0.6789	NPC326422
Remote Similarity	0.6786	NPC473376
Remote Similarity	0.6786	NPC475070
Remote Similarity	0.6784	NPC85273
Remote Similarity	0.6777	NPC248462
Remote Similarity	0.6777	NPC164340
Remote Similarity	0.6773	NPC90229
Remote Similarity	0.6773	NPC227582
Remote Similarity	0.6769	NPC317752
Remote Similarity	0.6765	NPC322644
Remote Similarity	0.6763	NPC26641
Remote Similarity	0.6763	NPC285343
Remote Similarity	0.6759	NPC321708
Remote Similarity	0.6756	NPC314855
Remote Similarity	0.6756	NPC317373
Remote Similarity	0.6756	NPC313345
Remote Similarity	0.6756	NPC315638
Remote Similarity	0.6756	NPC313796
Remote Similarity	0.675	NPC182222
Remote Similarity	0.6746	NPC208060
Remote Similarity	0.6742	NPC67288
Remote Similarity	0.6741	NPC317701
Remote Similarity	0.6739	NPC477979
Remote Similarity	0.6738	NPC272174
Remote Similarity	0.6737	NPC132631
Remote Similarity	0.6737	NPC103687
Remote Similarity	0.6736	NPC267078
Remote Similarity	0.6736	NPC935
Remote Similarity	0.6732	NPC478185
Remote Similarity	0.6731	NPC32534
Remote Similarity	0.673	NPC83774
Remote Similarity	0.6726	NPC193238
Remote Similarity	0.6726	NPC300183
Remote Similarity	0.6726	NPC244741
Remote Similarity	0.6726	NPC314297
Remote Similarity	0.6726	NPC315545
Remote Similarity	0.6725	NPC318299
Remote Similarity	0.6723	NPC69843
Remote Similarity	0.6713	NPC472323
Remote Similarity	0.6711	NPC327592
Remote Similarity	0.671	NPC36405
Remote Similarity	0.6709	NPC323244
Remote Similarity	0.6709	NPC473317
Remote Similarity	0.6709	NPC474896
Remote Similarity	0.6708	NPC474357
Remote Similarity	0.6708	NPC37152
Remote Similarity	0.6708	NPC220852
Remote Similarity	0.6707	NPC178858
Remote Similarity	0.6699	NPC476688
Remote Similarity	0.6699	NPC476686
Remote Similarity	0.6699	NPC478184
Remote Similarity	0.6699	NPC105758
Remote Similarity	0.6697	NPC78767
Remote Similarity	0.6697	NPC473814
Remote Similarity	0.6697	NPC473763
Remote Similarity	0.6697	NPC117244
Remote Similarity	0.6696	NPC31700
Remote Similarity	0.6694	NPC28945
Remote Similarity	0.6682	NPC44354
Remote Similarity	0.6682	NPC159125
Remote Similarity	0.6682	NPC183805
Remote Similarity	0.6682	NPC102755
Remote Similarity	0.6682	NPC202812
Remote Similarity	0.6682	NPC252338
Remote Similarity	0.6682	NPC93390
Remote Similarity	0.6681	NPC220851
Remote Similarity	0.6681	NPC31097
Remote Similarity	0.6681	NPC472285
Remote Similarity	0.6681	NPC312645
Remote Similarity	0.6681	NPC54981
Remote Similarity	0.6667	NPC15840
Remote Similarity	0.6667	NPC17273
Remote Similarity	0.6667	NPC135601
Remote Similarity	0.6667	NPC98715
Remote Similarity	0.6667	NPC237740
Remote Similarity	0.6667	NPC141612
Remote Similarity	0.6667	NPC94752
Remote Similarity	0.6667	NPC271792
Remote Similarity	0.6667	NPC471997
Remote Similarity	0.6652	NPC245916
Remote Similarity	0.6652	NPC472116
Remote Similarity	0.6652	NPC473310
Remote Similarity	0.6652	NPC53344
Remote Similarity	0.6651	NPC157583
Remote Similarity	0.6651	NPC234987
Remote Similarity	0.6651	NPC237188
Remote Similarity	0.6651	NPC91895
Remote Similarity	0.6651	NPC111275
Remote Similarity	0.6651	NPC164664
Remote Similarity	0.6651	NPC21429
Remote Similarity	0.665	NPC470111
Remote Similarity	0.6639	NPC107160
Remote Similarity	0.6639	NPC187145
Remote Similarity	0.6638	NPC60621
Remote Similarity	0.6638	NPC314834
Remote Similarity	0.6638	NPC470020
Remote Similarity	0.6637	NPC123395
Remote Similarity	0.6637	NPC470500
Remote Similarity	0.6636	NPC144114
Remote Similarity	0.6635	NPC303225
Remote Similarity	0.6625	NPC470323
Remote Similarity	0.6624	NPC125597
Remote Similarity	0.6623	NPC287208

Drug Structure

NPD5827 OpenBabel08211708292D 30 34 0 0 0 0 0 0 0 0999 V2000 1.5241 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8689 -1.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5380 -0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8907 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2290 0.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 -0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3164 1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 -0.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 1.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 -0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2509 0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9418 1.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -1.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 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 -3.9637 1.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6110 2.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3019 3.2999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 8 1 0 0 0 0 6 16 2 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 21 2 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004524
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	383.16
ALogP	0.6321
MLogP	3.55
XLogP	6.737
HDA	5
HBD	1
Rotatable Bonds	7
TPSA	68.01
RO5 Violation	1