NPASS drugs

Drug Information

Drug ID:	NPD6668
Drug Name:
Molecular Formula:	C26H38N2O4
Canonical SMILES:	CCCN([C@@H]1COc2c(C1)c(OC)ccc2)CCCCN1C(=O)CC2(CC1=O)CCCC2
Standard InCHI:	InChI=1S/C26H38N2O4/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26/h8-10,20H,3-7,11-19H2,1-2H3/t20-/m0/s1
Standard InCHIKey:	DLLULNTXJPATBC-FQEVSTJZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6668

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	170
0.1-0.2	944
0.2-0.3	3067
0.3-0.4	9584
0.4-0.5	3658
0.5-0.6	9558
0.6-0.7	3876
0.7-0.8	33
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	0.7485	NPC474858
Intermediate Similarity	0.7407	NPC189908
Intermediate Similarity	0.7338	NPC283079
Intermediate Similarity	0.731	NPC469479
Intermediate Similarity	0.7283	NPC471563
Intermediate Similarity	0.7225	NPC469505
Intermediate Similarity	0.7219	NPC169742
Intermediate Similarity	0.7216	NPC129578
Intermediate Similarity	0.72	NPC473748
Intermediate Similarity	0.7175	NPC329992
Intermediate Similarity	0.7158	NPC29531
Intermediate Similarity	0.7158	NPC208890
Intermediate Similarity	0.7151	NPC309692
Intermediate Similarity	0.7151	NPC329816
Intermediate Similarity	0.711	NPC254700
Intermediate Similarity	0.7108	NPC324081
Intermediate Similarity	0.7093	NPC329640
Intermediate Similarity	0.7091	NPC9373
Intermediate Similarity	0.7081	NPC475597
Intermediate Similarity	0.7081	NPC473716
Intermediate Similarity	0.7076	NPC133817
Intermediate Similarity	0.7076	NPC476443
Intermediate Similarity	0.7065	NPC469437
Intermediate Similarity	0.7059	NPC308709
Intermediate Similarity	0.7056	NPC327005
Intermediate Similarity	0.7052	NPC472923
Intermediate Similarity	0.7044	NPC132308
Intermediate Similarity	0.7044	NPC119985
Intermediate Similarity	0.7044	NPC280476
Intermediate Similarity	0.7027	NPC477526
Intermediate Similarity	0.7021	NPC66909
Intermediate Similarity	0.7019	NPC106606
Intermediate Similarity	0.7011	NPC471396
Remote Similarity	0.6994	NPC307883
Remote Similarity	0.6981	NPC470392
Remote Similarity	0.6978	NPC473562
Remote Similarity	0.6978	NPC115906
Remote Similarity	0.6968	NPC470646
Remote Similarity	0.6957	NPC196708
Remote Similarity	0.6954	NPC26353
Remote Similarity	0.6944	NPC475421
Remote Similarity	0.694	NPC206061
Remote Similarity	0.6937	NPC266425
Remote Similarity	0.6927	NPC276890
Remote Similarity	0.6927	NPC76682
Remote Similarity	0.6927	NPC227060
Remote Similarity	0.6927	NPC63646
Remote Similarity	0.6927	NPC198498
Remote Similarity	0.6927	NPC317439
Remote Similarity	0.6927	NPC115284
Remote Similarity	0.6927	NPC10908
Remote Similarity	0.6927	NPC317145
Remote Similarity	0.6919	NPC319320
Remote Similarity	0.6919	NPC287757
Remote Similarity	0.6918	NPC228184
Remote Similarity	0.6918	NPC257390
Remote Similarity	0.6914	NPC125269
Remote Similarity	0.6914	NPC307682
Remote Similarity	0.6908	NPC172253
Remote Similarity	0.6908	NPC59561
Remote Similarity	0.6893	NPC196091
Remote Similarity	0.6893	NPC329717
Remote Similarity	0.689	NPC83289
Remote Similarity	0.689	NPC189724
Remote Similarity	0.689	NPC212850
Remote Similarity	0.6889	NPC129518
Remote Similarity	0.6889	NPC251580
Remote Similarity	0.6889	NPC12424
Remote Similarity	0.6889	NPC41376
Remote Similarity	0.6879	NPC323443
Remote Similarity	0.6879	NPC180756
Remote Similarity	0.6875	NPC473502
Remote Similarity	0.6872	NPC164608
Remote Similarity	0.6871	NPC99854
Remote Similarity	0.6871	NPC225745
Remote Similarity	0.6871	NPC214036
Remote Similarity	0.6871	NPC113236
Remote Similarity	0.6865	NPC214629
Remote Similarity	0.6864	NPC214239
Remote Similarity	0.685	NPC38964
Remote Similarity	0.6842	NPC256689
Remote Similarity	0.6842	NPC123011
Remote Similarity	0.6839	NPC2173
Remote Similarity	0.6839	NPC119818
Remote Similarity	0.6839	NPC202771
Remote Similarity	0.6839	NPC328700
Remote Similarity	0.6835	NPC41721
Remote Similarity	0.6831	NPC470112
Remote Similarity	0.6831	NPC99723
Remote Similarity	0.6831	NPC167763
Remote Similarity	0.6831	NPC470903
Remote Similarity	0.6826	NPC247298
Remote Similarity	0.6823	NPC475654
Remote Similarity	0.6821	NPC123323
Remote Similarity	0.6816	NPC137627
Remote Similarity	0.6816	NPC306804
Remote Similarity	0.6815	NPC124776
Remote Similarity	0.6813	NPC293093
Remote Similarity	0.681	NPC229128
Remote Similarity	0.6809	NPC63152
Remote Similarity	0.6807	NPC155552
Remote Similarity	0.6798	NPC471568
Remote Similarity	0.6798	NPC473693
Remote Similarity	0.6791	NPC283207
Remote Similarity	0.679	NPC473655
Remote Similarity	0.679	NPC101294
Remote Similarity	0.6789	NPC149962
Remote Similarity	0.6788	NPC201055
Remote Similarity	0.6788	NPC151470
Remote Similarity	0.6788	NPC64576
Remote Similarity	0.6788	NPC254045
Remote Similarity	0.6788	NPC259685
Remote Similarity	0.6786	NPC79130
Remote Similarity	0.6786	NPC110337
Remote Similarity	0.6782	NPC82056
Remote Similarity	0.678	NPC107938
Remote Similarity	0.678	NPC294516
Remote Similarity	0.6778	NPC159767
Remote Similarity	0.6778	NPC155506
Remote Similarity	0.6778	NPC75958
Remote Similarity	0.6774	NPC4910
Remote Similarity	0.6769	NPC477666
Remote Similarity	0.6768	NPC266245
Remote Similarity	0.676	NPC284842
Remote Similarity	0.6757	NPC73492
Remote Similarity	0.6757	NPC299806
Remote Similarity	0.6757	NPC315542
Remote Similarity	0.6757	NPC473007
Remote Similarity	0.6757	NPC299990
Remote Similarity	0.6754	NPC144314
Remote Similarity	0.6752	NPC294156
Remote Similarity	0.6752	NPC256015
Remote Similarity	0.6748	NPC180647
Remote Similarity	0.6746	NPC473934
Remote Similarity	0.6746	NPC245974
Remote Similarity	0.6742	NPC186617
Remote Similarity	0.6742	NPC471651
Remote Similarity	0.674	NPC10871
Remote Similarity	0.6739	NPC243454
Remote Similarity	0.6739	NPC244554
Remote Similarity	0.6739	NPC475479
Remote Similarity	0.6739	NPC220961
Remote Similarity	0.6737	NPC184933
Remote Similarity	0.6737	NPC264938
Remote Similarity	0.6737	NPC59827
Remote Similarity	0.6736	NPC242728
Remote Similarity	0.673	NPC264428
Remote Similarity	0.6728	NPC278556
Remote Similarity	0.6727	NPC254741
Remote Similarity	0.6727	NPC309452
Remote Similarity	0.6727	NPC471069
Remote Similarity	0.6727	NPC471068
Remote Similarity	0.6726	NPC22467
Remote Similarity	0.6722	NPC204908
Remote Similarity	0.6722	NPC83198
Remote Similarity	0.6721	NPC32064
Remote Similarity	0.6721	NPC222524
Remote Similarity	0.672	NPC475566
Remote Similarity	0.6719	NPC124302
Remote Similarity	0.6719	NPC215098
Remote Similarity	0.6719	NPC70290
Remote Similarity	0.6719	NPC83019
Remote Similarity	0.6719	NPC14622
Remote Similarity	0.6719	NPC50548
Remote Similarity	0.6719	NPC73020
Remote Similarity	0.6719	NPC46744
Remote Similarity	0.6717	NPC293347
Remote Similarity	0.6708	NPC146615
Remote Similarity	0.6707	NPC11566
Remote Similarity	0.6707	NPC61499
Remote Similarity	0.6703	NPC239584
Remote Similarity	0.6703	NPC286119
Remote Similarity	0.6702	NPC64140
Remote Similarity	0.6702	NPC473008
Remote Similarity	0.6702	NPC174122
Remote Similarity	0.6688	NPC76465
Remote Similarity	0.6688	NPC38761
Remote Similarity	0.6687	NPC475017
Remote Similarity	0.6687	NPC471070
Remote Similarity	0.6687	NPC473907
Remote Similarity	0.6687	NPC471072
Remote Similarity	0.6687	NPC471071
Remote Similarity	0.6686	NPC251372
Remote Similarity	0.6685	NPC476227
Remote Similarity	0.6685	NPC279871
Remote Similarity	0.6685	NPC473402
Remote Similarity	0.6684	NPC123859
Remote Similarity	0.6684	NPC329731
Remote Similarity	0.6683	NPC197125
Remote Similarity	0.6667	NPC258657
Remote Similarity	0.6667	NPC104196
Remote Similarity	0.6667	NPC284550
Remote Similarity	0.6667	NPC473378
Remote Similarity	0.6667	NPC290582
Remote Similarity	0.6667	NPC188243
Remote Similarity	0.6667	NPC229373
Remote Similarity	0.6667	NPC290005
Remote Similarity	0.6667	NPC218323
Remote Similarity	0.6667	NPC181796
Remote Similarity	0.6667	NPC110228

Drug Structure

NPD6668 OpenBabel08211710072D 32 35 0 0 1 0 0 0 0 0999 V2000 4.3301 4.5000 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 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -1.3364 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 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 -1.8366 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 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 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 -1.7321 -0.0000 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 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 1 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 4.3301 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 0.0000 -1.0000 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 2.5981 3.5000 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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 31 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 22 1 0 0 0 0 10 23 2 0 0 0 0 11 26 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 24 1 0 0 0 0 17 26 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 27 1 6 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 25 28 1 0 0 0 0 25 30 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015579
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	442.28
ALogP	-2.4567
MLogP	3.66
XLogP	4.364
HDA	4
HBD	0
Rotatable Bonds	11
TPSA	59.08
RO5 Violation	0