NPASS drugs

Drug Information

Drug ID:	NPD7406
Drug Name:	Bms-833923
Molecular Formula:	C30H27N5O
Canonical SMILES:	CNCc1ccc(c(c1)NC(=O)c1ccc(cc1)Nc1nc2ccccc2c(n1)c1ccccc1)C
Standard InCHI:	InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35)
Standard InCHIKey:	KLRRGBHZCJLIEL-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7406

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	505
0.1-0.2	4571
0.2-0.3	12235
0.3-0.4	9644
0.4-0.5	1690
0.5-0.6	1667
0.6-0.7	554
0.7-0.8	24
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	0.7737	NPC141612
Intermediate Similarity	0.7737	NPC135601
Intermediate Similarity	0.7737	NPC17273
Intermediate Similarity	0.7632	NPC21429
Intermediate Similarity	0.75	NPC133003
Intermediate Similarity	0.736	NPC272458
Intermediate Similarity	0.7347	NPC324091
Intermediate Similarity	0.7282	NPC116555
Intermediate Similarity	0.7264	NPC34837
Intermediate Similarity	0.7216	NPC470205
Intermediate Similarity	0.717	NPC267811
Intermediate Similarity	0.715	NPC243850
Intermediate Similarity	0.712	NPC252572
Intermediate Similarity	0.7113	NPC88110
Intermediate Similarity	0.7104	NPC117032
Intermediate Similarity	0.71	NPC216550
Intermediate Similarity	0.7092	NPC467063
Intermediate Similarity	0.7056	NPC476341
Intermediate Similarity	0.7043	NPC76982
Intermediate Similarity	0.7035	NPC473666
Intermediate Similarity	0.7022	NPC2823
Intermediate Similarity	0.701	NPC237188
Intermediate Similarity	0.7005	NPC477003
Intermediate Similarity	0.7005	NPC317701
Remote Similarity	0.697	NPC308931
Remote Similarity	0.697	NPC99939
Remote Similarity	0.6965	NPC476460
Remote Similarity	0.695	NPC103119
Remote Similarity	0.6943	NPC161861
Remote Similarity	0.6931	NPC194881
Remote Similarity	0.6923	NPC157583
Remote Similarity	0.6912	NPC128244
Remote Similarity	0.6901	NPC153980
Remote Similarity	0.6901	NPC6865
Remote Similarity	0.6897	NPC304203
Remote Similarity	0.6895	NPC271797
Remote Similarity	0.6895	NPC21174
Remote Similarity	0.6878	NPC167710
Remote Similarity	0.6872	NPC151635
Remote Similarity	0.6869	NPC117027
Remote Similarity	0.6857	NPC471191
Remote Similarity	0.6854	NPC72956
Remote Similarity	0.6853	NPC16659
Remote Similarity	0.6847	NPC471386
Remote Similarity	0.6839	NPC471943
Remote Similarity	0.6806	NPC177996
Remote Similarity	0.6806	NPC147983
Remote Similarity	0.6802	NPC265710
Remote Similarity	0.6756	NPC267078
Remote Similarity	0.6756	NPC935
Remote Similarity	0.6755	NPC476219
Remote Similarity	0.6751	NPC284775
Remote Similarity	0.6748	NPC79356
Remote Similarity	0.6748	NPC102592
Remote Similarity	0.6745	NPC477065
Remote Similarity	0.6744	NPC471194
Remote Similarity	0.6744	NPC471193
Remote Similarity	0.6739	NPC204141
Remote Similarity	0.6739	NPC470440
Remote Similarity	0.6728	NPC471192
Remote Similarity	0.6726	NPC474357
Remote Similarity	0.6718	NPC201634
Remote Similarity	0.6701	NPC70949
Remote Similarity	0.67	NPC255909
Remote Similarity	0.6684	NPC115232
Remote Similarity	0.6667	NPC116622
Remote Similarity	0.6667	NPC473380
Remote Similarity	0.6667	NPC240088
Remote Similarity	0.6667	NPC476297
Remote Similarity	0.665	NPC326422
Remote Similarity	0.665	NPC293216
Remote Similarity	0.6648	NPC300299
Remote Similarity	0.6637	NPC470323
Remote Similarity	0.663	NPC83214
Remote Similarity	0.6615	NPC44773
Remote Similarity	0.6615	NPC215584
Remote Similarity	0.6599	NPC208060
Remote Similarity	0.6598	NPC71132
Remote Similarity	0.6596	NPC33421
Remote Similarity	0.6592	NPC476817
Remote Similarity	0.6584	NPC285923
Remote Similarity	0.6575	NPC322064
Remote Similarity	0.6571	NPC477004
Remote Similarity	0.6567	NPC191415
Remote Similarity	0.6564	NPC56233
Remote Similarity	0.6555	NPC134657
Remote Similarity	0.6546	NPC478182
Remote Similarity	0.6538	NPC314102
Remote Similarity	0.6538	NPC251722
Remote Similarity	0.6532	NPC272174
Remote Similarity	0.6526	NPC200743
Remote Similarity	0.6526	NPC295021
Remote Similarity	0.6524	NPC478186
Remote Similarity	0.6522	NPC238499
Remote Similarity	0.6517	NPC91179
Remote Similarity	0.6514	NPC122718
Remote Similarity	0.6513	NPC42372
Remote Similarity	0.6509	NPC471944
Remote Similarity	0.6507	NPC245916
Remote Similarity	0.6505	NPC472112
Remote Similarity	0.6505	NPC329858
Remote Similarity	0.65	NPC470731
Remote Similarity	0.6495	NPC470203
Remote Similarity	0.6495	NPC214106
Remote Similarity	0.6493	NPC220797
Remote Similarity	0.6493	NPC475914
Remote Similarity	0.6493	NPC268744
Remote Similarity	0.6493	NPC201266
Remote Similarity	0.6493	NPC153123
Remote Similarity	0.6493	NPC474318
Remote Similarity	0.649	NPC81802
Remote Similarity	0.649	NPC472295
Remote Similarity	0.649	NPC269886
Remote Similarity	0.649	NPC247735
Remote Similarity	0.649	NPC472210
Remote Similarity	0.6489	NPC114209
Remote Similarity	0.6488	NPC254762
Remote Similarity	0.6485	NPC477891
Remote Similarity	0.6485	NPC470677
Remote Similarity	0.6484	NPC282247
Remote Similarity	0.6482	NPC317054
Remote Similarity	0.648	NPC114637
Remote Similarity	0.6479	NPC474116
Remote Similarity	0.6477	NPC474880
Remote Similarity	0.6477	NPC300238
Remote Similarity	0.6477	NPC56765
Remote Similarity	0.6477	NPC475990
Remote Similarity	0.6477	NPC221786
Remote Similarity	0.6476	NPC227582
Remote Similarity	0.6473	NPC312942
Remote Similarity	0.6473	NPC327095
Remote Similarity	0.6473	NPC220851
Remote Similarity	0.6468	NPC11126
Remote Similarity	0.6467	NPC312092
Remote Similarity	0.6465	NPC6982
Remote Similarity	0.6465	NPC472064
Remote Similarity	0.6465	NPC105758
Remote Similarity	0.6465	NPC476688
Remote Similarity	0.6465	NPC476686
Remote Similarity	0.6462	NPC77241
Remote Similarity	0.6462	NPC265100
Remote Similarity	0.6462	NPC13456
Remote Similarity	0.6462	NPC478184
Remote Similarity	0.6462	NPC166209
Remote Similarity	0.6462	NPC269203
Remote Similarity	0.6457	NPC323969
Remote Similarity	0.6456	NPC111602
Remote Similarity	0.6456	NPC196251
Remote Similarity	0.6456	NPC63199
Remote Similarity	0.6456	NPC102338
Remote Similarity	0.6453	NPC102755
Remote Similarity	0.6453	NPC159125
Remote Similarity	0.6448	NPC125746
Remote Similarity	0.6447	NPC278874
Remote Similarity	0.6444	NPC40455
Remote Similarity	0.6443	NPC470204
Remote Similarity	0.6443	NPC229173
Remote Similarity	0.6442	NPC472113
Remote Similarity	0.6442	NPC47190
Remote Similarity	0.6439	NPC160381
Remote Similarity	0.6438	NPC473218
Remote Similarity	0.6438	NPC470702
Remote Similarity	0.6436	NPC469896
Remote Similarity	0.6432	NPC284635
Remote Similarity	0.6432	NPC257851
Remote Similarity	0.6432	NPC157931
Remote Similarity	0.6432	NPC59084
Remote Similarity	0.6429	NPC474896
Remote Similarity	0.6425	NPC470732
Remote Similarity	0.6422	NPC228835
Remote Similarity	0.6419	NPC88115
Remote Similarity	0.6418	NPC28848
Remote Similarity	0.6418	NPC14325
Remote Similarity	0.6418	NPC234987
Remote Similarity	0.6415	NPC74413
Remote Similarity	0.6409	NPC31700
Remote Similarity	0.6409	NPC470703
Remote Similarity	0.6406	NPC71238
Remote Similarity	0.6406	NPC120070
Remote Similarity	0.6404	NPC66777
Remote Similarity	0.6404	NPC471762
Remote Similarity	0.6404	NPC144114
Remote Similarity	0.6402	NPC162730
Remote Similarity	0.6402	NPC21605
Remote Similarity	0.64	NPC31097
Remote Similarity	0.64	NPC248862
Remote Similarity	0.64	NPC469529
Remote Similarity	0.6398	NPC473868
Remote Similarity	0.6398	NPC63157
Remote Similarity	0.6393	NPC325252
Remote Similarity	0.6392	NPC80681
Remote Similarity	0.6392	NPC293487
Remote Similarity	0.6386	NPC219336
Remote Similarity	0.6385	NPC252338
Remote Similarity	0.6381	NPC181502
Remote Similarity	0.6381	NPC220151
Remote Similarity	0.6381	NPC19692
Remote Similarity	0.6381	NPC85066
Remote Similarity	0.6378	NPC90723
Remote Similarity	0.6373	NPC243058

Drug Structure

NPD7406 OpenBabel08211712022D 39 43 0 0 0 0 0 0 0 0999 V2000 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 6.0000 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 -3.4641 0.0000 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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 5.0000 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 4.3301 1.5000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 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 5.1962 2.0000 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 6.0622 6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 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 6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 31 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 22 2 0 0 0 0 9 22 1 0 0 0 0 10 25 2 0 0 0 0 11 26 2 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 23 2 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 17 24 1 0 0 0 0 18 21 2 0 0 0 0 18 27 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 34 1 0 0 0 0 27 33 1 0 0 0 0 28 35 2 0 0 0 0 29 33 1 0 0 0 0 29 36 2 0 0 0 0 30 32 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001165
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	57662985
ChEBI
CAS Number

Drug Properties

Molecular Weight	473.22
ALogP	-0.7197
MLogP	4.1
XLogP	8.04
HDA	6
HBD	3
Rotatable Bonds	10
TPSA	78.94
RO5 Violation	1