NPASS drugs

Drug Information

Drug ID:	NPD5626
Drug Name:	Azimilide
Molecular Formula:	C23H28ClN5O3
Canonical SMILES:	CN1CCN(CC1)CCCCN1C(=O)CN(C1=O)/N=C/c1ccc(o1)c1ccc(cc1)Cl
Standard InCHI:	InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3/b25-16+
Standard InCHIKey:	MREBEPTUUMTTIA-PCLIKHOPSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5626

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	316
0.1-0.2	1975
0.2-0.3	8056
0.3-0.4	4559
0.4-0.5	11382
0.5-0.6	4559
0.6-0.7	43
0.7-0.8	0
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
Remote Similarity	0.6474	NPC471649
Remote Similarity	0.6461	NPC11173
Remote Similarity	0.6425	NPC266425
Remote Similarity	0.6398	NPC189908
Remote Similarity	0.6378	NPC471651
Remote Similarity	0.6277	NPC290404
Remote Similarity	0.6257	NPC80928
Remote Similarity	0.6243	NPC324081
Remote Similarity	0.6237	NPC476443
Remote Similarity	0.6237	NPC133817
Remote Similarity	0.6196	NPC471316
Remote Similarity	0.6186	NPC319320
Remote Similarity	0.6186	NPC287757
Remote Similarity	0.6154	NPC471650
Remote Similarity	0.6149	NPC246214
Remote Similarity	0.6142	NPC475998
Remote Similarity	0.6142	NPC472923
Remote Similarity	0.6141	NPC106606
Remote Similarity	0.6138	NPC471647
Remote Similarity	0.6138	NPC471646
Remote Similarity	0.6138	NPC9373
Remote Similarity	0.6133	NPC477645
Remote Similarity	0.6124	NPC223384
Remote Similarity	0.6111	NPC283079
Remote Similarity	0.6111	NPC254700
Remote Similarity	0.6094	NPC470088
Remote Similarity	0.6089	NPC164608
Remote Similarity	0.6068	NPC167763
Remote Similarity	0.6068	NPC470112
Remote Similarity	0.6068	NPC470903
Remote Similarity	0.6053	NPC469978
Remote Similarity	0.605	NPC469505
Remote Similarity	0.6042	NPC161544
Remote Similarity	0.6022	NPC28641
Remote Similarity	0.6022	NPC194359
Remote Similarity	0.6022	NPC225745
Remote Similarity	0.6022	NPC95366
Remote Similarity	0.6022	NPC248505
Remote Similarity	0.6009	NPC264938
Remote Similarity	0.6	NPC219350
Remote Similarity	0.6	NPC141059
Remote Similarity	0.6	NPC475421
Remote Similarity	0.6	NPC194699
Remote Similarity	0.599	NPC471648
Remote Similarity	0.5978	NPC132308
Remote Similarity	0.5978	NPC169766
Remote Similarity	0.5972	NPC174629
Remote Similarity	0.5971	NPC32064
Remote Similarity	0.5968	NPC137172
Remote Similarity	0.5968	NPC307682
Remote Similarity	0.5968	NPC145446
Remote Similarity	0.5959	NPC470019
Remote Similarity	0.5959	NPC214239
Remote Similarity	0.5957	NPC62735
Remote Similarity	0.5956	NPC475092
Remote Similarity	0.5956	NPC257390
Remote Similarity	0.595	NPC471396
Remote Similarity	0.5946	NPC29650
Remote Similarity	0.5944	NPC83301
Remote Similarity	0.5943	NPC206007
Remote Similarity	0.5936	NPC252107
Remote Similarity	0.5936	NPC163029
Remote Similarity	0.5933	NPC235194
Remote Similarity	0.5928	NPC469539
Remote Similarity	0.5928	NPC202198
Remote Similarity	0.5928	NPC469540
Remote Similarity	0.5926	NPC473983
Remote Similarity	0.5926	NPC201370
Remote Similarity	0.5918	NPC58661
Remote Similarity	0.5916	NPC16188
Remote Similarity	0.5915	NPC204970
Remote Similarity	0.5914	NPC180647
Remote Similarity	0.5914	NPC138365
Remote Similarity	0.5914	NPC196708
Remote Similarity	0.5914	NPC96406
Remote Similarity	0.5912	NPC218323
Remote Similarity	0.5909	NPC137710
Remote Similarity	0.5909	NPC35744
Remote Similarity	0.5909	NPC473194
Remote Similarity	0.5893	NPC277306
Remote Similarity	0.5893	NPC469442
Remote Similarity	0.5886	NPC469954
Remote Similarity	0.5882	NPC316906
Remote Similarity	0.5882	NPC99078
Remote Similarity	0.5882	NPC204592
Remote Similarity	0.5877	NPC329731
Remote Similarity	0.5877	NPC4910
Remote Similarity	0.5876	NPC233702
Remote Similarity	0.5871	NPC469479
Remote Similarity	0.5867	NPC119669
Remote Similarity	0.5862	NPC205523
Remote Similarity	0.5862	NPC28054
Remote Similarity	0.586	NPC94280
Remote Similarity	0.586	NPC103947
Remote Similarity	0.586	NPC159150
Remote Similarity	0.586	NPC193673
Remote Similarity	0.586	NPC328419
Remote Similarity	0.586	NPC45783
Remote Similarity	0.5859	NPC169742
Remote Similarity	0.5857	NPC299806
Remote Similarity	0.5857	NPC102760
Remote Similarity	0.5857	NPC138083
Remote Similarity	0.5857	NPC315542
Remote Similarity	0.5856	NPC470858
Remote Similarity	0.5851	NPC220923
Remote Similarity	0.5851	NPC470707
Remote Similarity	0.5851	NPC216149
Remote Similarity	0.5851	NPC208170
Remote Similarity	0.5847	NPC50583
Remote Similarity	0.5845	NPC181905
Remote Similarity	0.5845	NPC207721
Remote Similarity	0.5842	NPC473502
Remote Similarity	0.5841	NPC25539
Remote Similarity	0.5838	NPC318862
Remote Similarity	0.5833	NPC141252
Remote Similarity	0.5833	NPC11799
Remote Similarity	0.5833	NPC255253
Remote Similarity	0.5833	NPC118853
Remote Similarity	0.5829	NPC196609
Remote Similarity	0.5829	NPC255817
Remote Similarity	0.5829	NPC209858
Remote Similarity	0.5829	NPC230698
Remote Similarity	0.5829	NPC251454
Remote Similarity	0.5829	NPC73883
Remote Similarity	0.5829	NPC277042
Remote Similarity	0.5829	NPC136330
Remote Similarity	0.5829	NPC276120
Remote Similarity	0.5829	NPC265793
Remote Similarity	0.5829	NPC205178
Remote Similarity	0.5829	NPC149571
Remote Similarity	0.5825	NPC223873
Remote Similarity	0.5824	NPC305717
Remote Similarity	0.5822	NPC45389
Remote Similarity	0.582	NPC471653
Remote Similarity	0.582	NPC130976
Remote Similarity	0.582	NPC231572
Remote Similarity	0.5819	NPC54243
Remote Similarity	0.5813	NPC186617
Remote Similarity	0.5812	NPC908
Remote Similarity	0.5812	NPC138438
Remote Similarity	0.581	NPC314329
Remote Similarity	0.581	NPC26285
Remote Similarity	0.58	NPC473193
Remote Similarity	0.5798	NPC242159
Remote Similarity	0.5798	NPC313694
Remote Similarity	0.5795	NPC312525
Remote Similarity	0.5795	NPC153644
Remote Similarity	0.5795	NPC217180
Remote Similarity	0.5794	NPC477526
Remote Similarity	0.5792	NPC41216
Remote Similarity	0.5789	NPC233707
Remote Similarity	0.5787	NPC474852
Remote Similarity	0.5787	NPC198401
Remote Similarity	0.5785	NPC79130
Remote Similarity	0.5784	NPC183348
Remote Similarity	0.5784	NPC473693
Remote Similarity	0.5784	NPC282230
Remote Similarity	0.5784	NPC471568
Remote Similarity	0.5784	NPC196091
Remote Similarity	0.5781	NPC196718
Remote Similarity	0.5778	NPC27198
Remote Similarity	0.5777	NPC165285
Remote Similarity	0.5775	NPC234069
Remote Similarity	0.5775	NPC167096
Remote Similarity	0.5773	NPC17262
Remote Similarity	0.5773	NPC247221
Remote Similarity	0.5769	NPC224657
Remote Similarity	0.5768	NPC471614
Remote Similarity	0.5767	NPC278832
Remote Similarity	0.5767	NPC64157
Remote Similarity	0.5766	NPC257511
Remote Similarity	0.5763	NPC32298
Remote Similarity	0.5763	NPC243704
Remote Similarity	0.5762	NPC99723
Remote Similarity	0.5761	NPC59502
Remote Similarity	0.5759	NPC112757
Remote Similarity	0.5758	NPC323969
Remote Similarity	0.5754	NPC115859
Remote Similarity	0.5753	NPC196979
Remote Similarity	0.5753	NPC473982
Remote Similarity	0.5753	NPC217574
Remote Similarity	0.5753	NPC470977
Remote Similarity	0.5753	NPC470976
Remote Similarity	0.5753	NPC15083
Remote Similarity	0.5748	NPC64140
Remote Similarity	0.5748	NPC174122
Remote Similarity	0.5748	NPC29531
Remote Similarity	0.5748	NPC51047
Remote Similarity	0.5746	NPC188377
Remote Similarity	0.5746	NPC65735
Remote Similarity	0.5745	NPC324117
Remote Similarity	0.5743	NPC26353
Remote Similarity	0.5738	NPC237868
Remote Similarity	0.5738	NPC228206
Remote Similarity	0.5735	NPC280022
Remote Similarity	0.5735	NPC35345
Remote Similarity	0.573	NPC66246
Remote Similarity	0.573	NPC170546
Remote Similarity	0.5728	NPC137627
Remote Similarity	0.5728	NPC475532

Drug Structure

NPD5626 OpenBabel08211708292D 32 35 0 0 0 0 0 0 0 0999 V2000 8.5109 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7492 0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5902 1.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4923 1.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3334 2.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 -1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1595 -0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7981 0.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2844 2.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 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 -7.0276 2.7347 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 1.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 0.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 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 2.2213 -1.3272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 1.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 0.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 18 2 0 0 0 0 5 7 2 0 0 0 0 5 18 1 0 0 0 0 6 19 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 2 0 0 0 0 9 21 2 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 25 2 0 0 0 0 17 22 1 0 0 0 0 17 29 1 0 0 0 0 18 21 1 0 0 0 0 19 24 1 0 0 0 0 20 32 1 0 0 0 0 21 32 1 0 0 0 0 22 28 1 0 0 0 0 22 30 2 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 23 31 2 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000713
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9571004
ChEBI
CAS Number

Drug Properties

Molecular Weight	457.19
ALogP	-0.7747
MLogP	3
XLogP	3.281
HDA	7
HBD	0
Rotatable Bonds	10
TPSA	72.6
RO5 Violation	0