NPASS drugs

Drug Information

Drug ID:	NPD5671
Drug Name:	Blonanserin
Molecular Formula:	C23H30FN3
Canonical SMILES:	CCN1CCN(CC1)c1nc2CCCCCCc2c(c1)c1ccc(cc1)F
Standard InCHI:	InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3
Standard InCHIKey:	XVGOZDAJGBALKS-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5671

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	704
0.1-0.2	7922
0.2-0.3	14082
0.3-0.4	4435
0.4-0.5	2012
0.5-0.6	1301
0.6-0.7	377
0.7-0.8	57
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	0.7821	NPC476219
Intermediate Similarity	0.7697	NPC20144
Intermediate Similarity	0.7616	NPC88097
Intermediate Similarity	0.7597	NPC204141
Intermediate Similarity	0.753	NPC317054
Intermediate Similarity	0.75	NPC81561
Intermediate Similarity	0.7485	NPC2165
Intermediate Similarity	0.7485	NPC195507
Intermediate Similarity	0.7484	NPC476297
Intermediate Similarity	0.7483	NPC251722
Intermediate Similarity	0.7483	NPC314102
Intermediate Similarity	0.7468	NPC470233
Intermediate Similarity	0.7467	NPC198988
Intermediate Similarity	0.7429	NPC148140
Intermediate Similarity	0.7405	NPC40070
Intermediate Similarity	0.7338	NPC59084
Intermediate Similarity	0.7324	NPC54102
Intermediate Similarity	0.7324	NPC162689
Intermediate Similarity	0.7305	NPC476566
Intermediate Similarity	0.7303	NPC325252
Intermediate Similarity	0.7278	NPC21605
Intermediate Similarity	0.7273	NPC104483
Intermediate Similarity	0.726	NPC122718
Intermediate Similarity	0.7226	NPC2949
Intermediate Similarity	0.7222	NPC215519
Intermediate Similarity	0.7203	NPC91958
Intermediate Similarity	0.7179	NPC63157
Intermediate Similarity	0.7179	NPC473868
Intermediate Similarity	0.7161	NPC32002
Intermediate Similarity	0.7161	NPC316811
Intermediate Similarity	0.7161	NPC315348
Intermediate Similarity	0.7152	NPC101165
Intermediate Similarity	0.7152	NPC470203
Intermediate Similarity	0.7143	NPC476322
Intermediate Similarity	0.7134	NPC475990
Intermediate Similarity	0.7134	NPC221786
Intermediate Similarity	0.7134	NPC474880
Intermediate Similarity	0.7091	NPC81229
Intermediate Similarity	0.7091	NPC229173
Intermediate Similarity	0.7091	NPC470204
Intermediate Similarity	0.7091	NPC255229
Intermediate Similarity	0.7086	NPC69914
Intermediate Similarity	0.7075	NPC46358
Intermediate Similarity	0.7063	NPC114209
Intermediate Similarity	0.7048	NPC194881
Intermediate Similarity	0.7044	NPC470440
Intermediate Similarity	0.7032	NPC150259
Intermediate Similarity	0.702	NPC476131
Intermediate Similarity	0.7014	NPC240136
Intermediate Similarity	0.7014	NPC471402
Intermediate Similarity	0.7014	NPC297486
Intermediate Similarity	0.7011	NPC469308
Intermediate Similarity	0.7007	NPC329825
Intermediate Similarity	0.7006	NPC271797
Intermediate Similarity	0.7006	NPC115611
Intermediate Similarity	0.7006	NPC21174
Intermediate Similarity	0.7006	NPC247987
Remote Similarity	0.6975	NPC33421
Remote Similarity	0.6974	NPC22079
Remote Similarity	0.6968	NPC218268
Remote Similarity	0.6966	NPC143603
Remote Similarity	0.6957	NPC470111
Remote Similarity	0.6937	NPC86288
Remote Similarity	0.6937	NPC469525
Remote Similarity	0.6923	NPC125746
Remote Similarity	0.6886	NPC122141
Remote Similarity	0.6879	NPC169433
Remote Similarity	0.6867	NPC166424
Remote Similarity	0.6867	NPC245244
Remote Similarity	0.6867	NPC146373
Remote Similarity	0.6863	NPC282398
Remote Similarity	0.6854	NPC17273
Remote Similarity	0.6854	NPC135601
Remote Similarity	0.6854	NPC141612
Remote Similarity	0.6852	NPC179787
Remote Similarity	0.6852	NPC201380
Remote Similarity	0.6848	NPC120070
Remote Similarity	0.6846	NPC290094
Remote Similarity	0.6845	NPC225018
Remote Similarity	0.6842	NPC474897
Remote Similarity	0.6835	NPC73767
Remote Similarity	0.6824	NPC182570
Remote Similarity	0.6824	NPC48564
Remote Similarity	0.6824	NPC265605
Remote Similarity	0.6821	NPC476140
Remote Similarity	0.6818	NPC475450
Remote Similarity	0.6818	NPC256893
Remote Similarity	0.6818	NPC471322
Remote Similarity	0.681	NPC321911
Remote Similarity	0.6806	NPC288232
Remote Similarity	0.6805	NPC478182
Remote Similarity	0.6792	NPC469767
Remote Similarity	0.6792	NPC469761
Remote Similarity	0.6792	NPC469780
Remote Similarity	0.6792	NPC469784
Remote Similarity	0.6792	NPC469783
Remote Similarity	0.6792	NPC469768
Remote Similarity	0.6792	NPC469779
Remote Similarity	0.679	NPC63545
Remote Similarity	0.679	NPC478186
Remote Similarity	0.679	NPC143872
Remote Similarity	0.6788	NPC325903
Remote Similarity	0.6784	NPC317430
Remote Similarity	0.6763	NPC161861
Remote Similarity	0.6763	NPC472123
Remote Similarity	0.6761	NPC16659
Remote Similarity	0.675	NPC469766
Remote Similarity	0.6748	NPC469811
Remote Similarity	0.6746	NPC478185
Remote Similarity	0.673	NPC110126
Remote Similarity	0.6726	NPC6436
Remote Similarity	0.6726	NPC300238
Remote Similarity	0.6726	NPC56765
Remote Similarity	0.6712	NPC192209
Remote Similarity	0.6711	NPC250361
Remote Similarity	0.6711	NPC202957
Remote Similarity	0.6711	NPC169625
Remote Similarity	0.6709	NPC84911
Remote Similarity	0.6705	NPC265710
Remote Similarity	0.6691	NPC213774
Remote Similarity	0.669	NPC143156
Remote Similarity	0.6688	NPC473587
Remote Similarity	0.6687	NPC284635
Remote Similarity	0.6687	NPC281094
Remote Similarity	0.6687	NPC138842
Remote Similarity	0.6686	NPC472122
Remote Similarity	0.6686	NPC280852
Remote Similarity	0.6686	NPC24594
Remote Similarity	0.6667	NPC278451
Remote Similarity	0.6667	NPC129721
Remote Similarity	0.6667	NPC41174
Remote Similarity	0.6667	NPC473930
Remote Similarity	0.6648	NPC21429
Remote Similarity	0.6648	NPC326575
Remote Similarity	0.6646	NPC261195
Remote Similarity	0.6646	NPC216159
Remote Similarity	0.6646	NPC29886
Remote Similarity	0.6646	NPC96102
Remote Similarity	0.6645	NPC475428
Remote Similarity	0.6644	NPC84268
Remote Similarity	0.6643	NPC27802
Remote Similarity	0.6629	NPC307191
Remote Similarity	0.6628	NPC49217
Remote Similarity	0.6628	NPC56233
Remote Similarity	0.6627	NPC293487
Remote Similarity	0.6627	NPC477591
Remote Similarity	0.6623	NPC89490
Remote Similarity	0.6623	NPC473762
Remote Similarity	0.661	NPC133261
Remote Similarity	0.6609	NPC476688
Remote Similarity	0.6609	NPC105758
Remote Similarity	0.6609	NPC476686
Remote Similarity	0.6608	NPC90723
Remote Similarity	0.6608	NPC469541
Remote Similarity	0.6607	NPC51054
Remote Similarity	0.6604	NPC105127
Remote Similarity	0.6603	NPC179365
Remote Similarity	0.659	NPC278874
Remote Similarity	0.6584	NPC238499
Remote Similarity	0.6581	NPC475090
Remote Similarity	0.6581	NPC329896
Remote Similarity	0.6581	NPC475105
Remote Similarity	0.6573	NPC15840
Remote Similarity	0.6573	NPC187827
Remote Similarity	0.6573	NPC472105
Remote Similarity	0.6571	NPC208060
Remote Similarity	0.6568	NPC236711
Remote Similarity	0.6568	NPC469897
Remote Similarity	0.6566	NPC53947
Remote Similarity	0.6556	NPC108011
Remote Similarity	0.6556	NPC285923
Remote Similarity	0.6554	NPC240088
Remote Similarity	0.6554	NPC473380
Remote Similarity	0.6552	NPC116961
Remote Similarity	0.6552	NPC296163
Remote Similarity	0.6536	NPC252794
Remote Similarity	0.6532	NPC478183
Remote Similarity	0.6529	NPC318065
Remote Similarity	0.6529	NPC206819
Remote Similarity	0.6524	NPC314372
Remote Similarity	0.6514	NPC201634
Remote Similarity	0.6512	NPC317105
Remote Similarity	0.6512	NPC476118
Remote Similarity	0.6512	NPC478184
Remote Similarity	0.6509	NPC476464
Remote Similarity	0.6506	NPC2272
Remote Similarity	0.6506	NPC37548
Remote Similarity	0.6503	NPC190296
Remote Similarity	0.6503	NPC472289
Remote Similarity	0.65	NPC472110
Remote Similarity	0.65	NPC143533
Remote Similarity	0.65	NPC139291
Remote Similarity	0.65	NPC472104
Remote Similarity	0.65	NPC472108
Remote Similarity	0.65	NPC472109
Remote Similarity	0.6491	NPC215584
Remote Similarity	0.6491	NPC44773
Remote Similarity	0.6485	NPC288838
Remote Similarity	0.6481	NPC279081
Remote Similarity	0.648	NPC471603

Drug Structure

NPD5671 OpenBabel08211708292D 27 30 0 0 0 0 0 0 0 0999 V2000 -4.3301 -2.5000 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 3.2802 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5731 2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5731 -0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 -0.2071 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 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 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 -2.5981 -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 -1.7321 -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 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.0000 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 -0.0000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.0000 0.0000 F 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 -3.4641 -1.0000 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 1 2 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 20 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 18 2 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 27 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 25 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000727
DrugBank	DB09223
ChEMBL	CHEMBL178803
IUPHAR/BPS	7670
PharmaGKB
KEGG Drug	D01176
PubChem CID	125564
ChEBI	31296
CAS Number	132810-10-7

Drug Properties

Molecular Weight	367.24
ALogP	0.0712
MLogP	3.55
XLogP	6.033
HDA	3
HBD	0
Rotatable Bonds	5
TPSA	19.37
RO5 Violation	1