NPASS drugs

Drug Information

Drug ID:	NPD6523
Drug Name:
Molecular Formula:	C26H27FN2O2
Canonical SMILES:	Cc1cc(C)cc(c1)[C@@H]1CCCN1Cc1ccc(cc1)Oc1ccc(cc1F)C(=N)O
Standard InCHI:	InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1
Standard InCHIKey:	ZHPMYDSXGRRERG-DEOSSOPVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6523

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	199
0.1-0.2	1074
0.2-0.3	4874
0.3-0.4	7748
0.4-0.5	4110
0.5-0.6	10291
0.6-0.7	2333
0.7-0.8	261
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	0.7619	NPC150879
Intermediate Similarity	0.7593	NPC26601
Intermediate Similarity	0.7569	NPC43275
Intermediate Similarity	0.7568	NPC29477
Intermediate Similarity	0.753	NPC235143
Intermediate Similarity	0.753	NPC230956
Intermediate Similarity	0.753	NPC119649
Intermediate Similarity	0.753	NPC271388
Intermediate Similarity	0.753	NPC205255
Intermediate Similarity	0.7516	NPC219162
Intermediate Similarity	0.75	NPC244112
Intermediate Similarity	0.7485	NPC79402
Intermediate Similarity	0.7485	NPC80759
Intermediate Similarity	0.7484	NPC193528
Intermediate Similarity	0.747	NPC221864
Intermediate Similarity	0.7456	NPC56887
Intermediate Similarity	0.7456	NPC193853
Intermediate Similarity	0.7456	NPC223077
Intermediate Similarity	0.7455	NPC186063
Intermediate Similarity	0.744	NPC233650
Intermediate Similarity	0.7438	NPC245974
Intermediate Similarity	0.7421	NPC247298
Intermediate Similarity	0.7416	NPC283207
Intermediate Similarity	0.741	NPC79328
Intermediate Similarity	0.7397	NPC263835
Intermediate Similarity	0.7396	NPC134858
Intermediate Similarity	0.7396	NPC209377
Intermediate Similarity	0.7391	NPC90844
Intermediate Similarity	0.7391	NPC95075
Intermediate Similarity	0.7391	NPC253883
Intermediate Similarity	0.7383	NPC95733
Intermediate Similarity	0.7383	NPC62101
Intermediate Similarity	0.7375	NPC185838
Intermediate Similarity	0.7375	NPC313414
Intermediate Similarity	0.7355	NPC11147
Intermediate Similarity	0.7353	NPC195392
Intermediate Similarity	0.7346	NPC130941
Intermediate Similarity	0.7342	NPC470925
Intermediate Similarity	0.7337	NPC1229
Intermediate Similarity	0.7315	NPC211218
Intermediate Similarity	0.731	NPC210140
Intermediate Similarity	0.7301	NPC60538
Intermediate Similarity	0.7301	NPC207824
Intermediate Similarity	0.7289	NPC123323
Intermediate Similarity	0.7284	NPC321505
Intermediate Similarity	0.7284	NPC191376
Intermediate Similarity	0.7284	NPC476151
Intermediate Similarity	0.7284	NPC179825
Intermediate Similarity	0.7278	NPC83289
Intermediate Similarity	0.7278	NPC60186
Intermediate Similarity	0.7278	NPC189724
Intermediate Similarity	0.7278	NPC212850
Intermediate Similarity	0.7273	NPC118419
Intermediate Similarity	0.7262	NPC7393
Intermediate Similarity	0.7257	NPC283999
Intermediate Similarity	0.7253	NPC85381
Intermediate Similarity	0.7251	NPC250846
Intermediate Similarity	0.7251	NPC317272
Intermediate Similarity	0.7251	NPC256012
Intermediate Similarity	0.7251	NPC240841
Intermediate Similarity	0.7251	NPC42549
Intermediate Similarity	0.7251	NPC268503
Intermediate Similarity	0.7248	NPC471314
Intermediate Similarity	0.7248	NPC471315
Intermediate Similarity	0.7246	NPC29647
Intermediate Similarity	0.7239	NPC135538
Intermediate Similarity	0.7239	NPC428
Intermediate Similarity	0.7239	NPC476571
Intermediate Similarity	0.7239	NPC246587
Intermediate Similarity	0.7239	NPC147390
Intermediate Similarity	0.7239	NPC24233
Intermediate Similarity	0.7238	NPC318805
Intermediate Similarity	0.7238	NPC41122
Intermediate Similarity	0.7219	NPC249274
Intermediate Similarity	0.7212	NPC277669
Intermediate Similarity	0.7212	NPC76213
Intermediate Similarity	0.7209	NPC117188
Intermediate Similarity	0.7209	NPC205421
Intermediate Similarity	0.7209	NPC145832
Intermediate Similarity	0.7209	NPC306555
Intermediate Similarity	0.7209	NPC81218
Intermediate Similarity	0.7209	NPC158376
Intermediate Similarity	0.7209	NPC474931
Intermediate Similarity	0.7209	NPC12053
Intermediate Similarity	0.7207	NPC95426
Intermediate Similarity	0.7207	NPC16357
Intermediate Similarity	0.7207	NPC302245
Intermediate Similarity	0.7202	NPC40389
Intermediate Similarity	0.7202	NPC78359
Intermediate Similarity	0.7202	NPC65490
Intermediate Similarity	0.7202	NPC129603
Intermediate Similarity	0.7202	NPC315707
Intermediate Similarity	0.7202	NPC148014
Intermediate Similarity	0.7198	NPC476565
Intermediate Similarity	0.7195	NPC477565
Intermediate Similarity	0.7195	NPC103379
Intermediate Similarity	0.7195	NPC92541
Intermediate Similarity	0.7193	NPC96603
Intermediate Similarity	0.7193	NPC169743
Intermediate Similarity	0.7193	NPC306843
Intermediate Similarity	0.7193	NPC78222
Intermediate Similarity	0.7193	NPC212794
Intermediate Similarity	0.7193	NPC196447
Intermediate Similarity	0.7193	NPC13504
Intermediate Similarity	0.7193	NPC477563
Intermediate Similarity	0.7193	NPC136508
Intermediate Similarity	0.7193	NPC253043
Intermediate Similarity	0.7191	NPC476202
Intermediate Similarity	0.7184	NPC475215
Intermediate Similarity	0.7184	NPC108434
Intermediate Similarity	0.717	NPC314682
Intermediate Similarity	0.7169	NPC18614
Intermediate Similarity	0.7168	NPC83198
Intermediate Similarity	0.7168	NPC204908
Intermediate Similarity	0.7167	NPC139783
Intermediate Similarity	0.7167	NPC65312
Intermediate Similarity	0.7162	NPC321133
Intermediate Similarity	0.716	NPC22014
Intermediate Similarity	0.7158	NPC256124
Intermediate Similarity	0.7151	NPC124657
Intermediate Similarity	0.7151	NPC90984
Intermediate Similarity	0.7143	NPC259350
Intermediate Similarity	0.7143	NPC25084
Intermediate Similarity	0.7143	NPC474902
Intermediate Similarity	0.7143	NPC477020
Intermediate Similarity	0.7143	NPC192135
Intermediate Similarity	0.7143	NPC223236
Intermediate Similarity	0.7143	NPC247639
Intermediate Similarity	0.7143	NPC66341
Intermediate Similarity	0.7135	NPC195538
Intermediate Similarity	0.7135	NPC324144
Intermediate Similarity	0.7135	NPC286119
Intermediate Similarity	0.7135	NPC124433
Intermediate Similarity	0.7135	NPC475393
Intermediate Similarity	0.7135	NPC293871
Intermediate Similarity	0.7127	NPC22115
Intermediate Similarity	0.7127	NPC275680
Intermediate Similarity	0.7126	NPC69712
Intermediate Similarity	0.7126	NPC2295
Intermediate Similarity	0.7126	NPC477564
Intermediate Similarity	0.7126	NPC26240
Intermediate Similarity	0.7126	NPC477562
Intermediate Similarity	0.7125	NPC328750
Intermediate Similarity	0.7125	NPC188163
Intermediate Similarity	0.7125	NPC474915
Intermediate Similarity	0.7125	NPC213206
Intermediate Similarity	0.7124	NPC172403
Intermediate Similarity	0.7119	NPC114364
Intermediate Similarity	0.7119	NPC320223
Intermediate Similarity	0.7119	NPC327005
Intermediate Similarity	0.7118	NPC166014
Intermediate Similarity	0.7118	NPC205167
Intermediate Similarity	0.7118	NPC27410
Intermediate Similarity	0.7111	NPC249996
Intermediate Similarity	0.711	NPC298979
Intermediate Similarity	0.7108	NPC52475
Intermediate Similarity	0.7108	NPC476568
Intermediate Similarity	0.7102	NPC477558
Intermediate Similarity	0.7102	NPC229166
Intermediate Similarity	0.7102	NPC128560
Intermediate Similarity	0.7102	NPC199465
Intermediate Similarity	0.7101	NPC206736
Intermediate Similarity	0.7101	NPC195766
Intermediate Similarity	0.7101	NPC476572
Intermediate Similarity	0.7095	NPC239824
Intermediate Similarity	0.7095	NPC217748
Intermediate Similarity	0.7095	NPC285931
Intermediate Similarity	0.7095	NPC182052
Intermediate Similarity	0.7095	NPC223690
Intermediate Similarity	0.7095	NPC229373
Intermediate Similarity	0.7095	NPC258657
Intermediate Similarity	0.7095	NPC279228
Intermediate Similarity	0.7095	NPC328155
Intermediate Similarity	0.7095	NPC271013
Intermediate Similarity	0.7095	NPC90998
Intermediate Similarity	0.7095	NPC185639
Intermediate Similarity	0.7095	NPC49075
Intermediate Similarity	0.7095	NPC181796
Intermediate Similarity	0.7095	NPC54654
Intermediate Similarity	0.7095	NPC15414
Intermediate Similarity	0.7095	NPC104196
Intermediate Similarity	0.7095	NPC290582
Intermediate Similarity	0.7095	NPC251735
Intermediate Similarity	0.7095	NPC7715
Intermediate Similarity	0.7095	NPC8836
Intermediate Similarity	0.7095	NPC311973
Intermediate Similarity	0.7095	NPC42663
Intermediate Similarity	0.7095	NPC222661
Intermediate Similarity	0.7095	NPC290005
Intermediate Similarity	0.7095	NPC30779
Intermediate Similarity	0.7093	NPC225774
Intermediate Similarity	0.7088	NPC274661
Intermediate Similarity	0.7088	NPC206900
Intermediate Similarity	0.7088	NPC48490
Intermediate Similarity	0.7088	NPC175890
Intermediate Similarity	0.7088	NPC82457
Intermediate Similarity	0.7088	NPC11296
Intermediate Similarity	0.7086	NPC328267
Intermediate Similarity	0.7083	NPC325871
Intermediate Similarity	0.7083	NPC76079

Drug Structure

NPD6523 OpenBabel08211710072D 33 36 0 0 1 0 0 0 0 0999 V2000 -3.1270 -1.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1974 1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 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 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 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 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6622 -0.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 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 -2.9190 -1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4543 0.6389 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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -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 -0.8090 0.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -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 6.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 19 2 0 0 0 0 6 9 2 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 8 22 2 0 0 0 0 9 22 1 0 0 0 0 10 25 1 0 0 0 0 11 29 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 21 2 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 20 2 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 20 26 1 0 0 0 0 22 31 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 21 1 6 0 0 0 24 29 1 0 0 0 0 25 31 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 28 32 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003109
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44129648
ChEBI
CAS Number

Drug Properties

Molecular Weight	418.21
ALogP	0.938
MLogP	3.77
XLogP	7.925
HDA	3
HBD	2
Rotatable Bonds	10
TPSA	56.55
RO5 Violation	1