NPASS drugs

Drug Information

Drug ID:	NPD6072
Drug Name:	ICI-181037
Molecular Formula:	C24H34N2O4
Canonical SMILES:	COc1ccc(cc1[C@](c1ccccc1OCC(=N)O)([C@H](N(C)C)C)O)C(C)(C)C
Standard InCHI:	InChI=1S/C24H34N2O4/c1-16(26(5)6)24(28,18-10-8-9-11-21(18)30-15-22(25)27)19-14-17(23(2,3)4)12-13-20(19)29-7/h8-14,16,28H,15H2,1-7H3,(H2,25,27)/t16-,24-/m1/s1
Standard InCHIKey:	DLGGQRFVOGBFAX-VOIUYBSRSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6072

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	143
0.1-0.2	947
0.2-0.3	2399
0.3-0.4	8529
0.4-0.5	4600
0.5-0.6	6987
0.6-0.7	6615
0.7-0.8	670
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	0.7974	NPC212850
Intermediate Similarity	0.7974	NPC189724
Intermediate Similarity	0.7974	NPC83289
Intermediate Similarity	0.7834	NPC313414
Intermediate Similarity	0.7785	NPC245974
Intermediate Similarity	0.7771	NPC247298
Intermediate Similarity	0.7716	NPC275027
Intermediate Similarity	0.7697	NPC22014
Intermediate Similarity	0.7679	NPC90984
Intermediate Similarity	0.7647	NPC92805
Intermediate Similarity	0.7635	NPC62101
Intermediate Similarity	0.7635	NPC95733
Intermediate Similarity	0.7632	NPC97870
Intermediate Similarity	0.7632	NPC247018
Intermediate Similarity	0.7632	NPC307123
Intermediate Similarity	0.7625	NPC115144
Intermediate Similarity	0.7625	NPC277857
Intermediate Similarity	0.7597	NPC117048
Intermediate Similarity	0.7597	NPC124085
Intermediate Similarity	0.7574	NPC124657
Intermediate Similarity	0.7568	NPC211218
Intermediate Similarity	0.7564	NPC299583
Intermediate Similarity	0.7561	NPC475557
Intermediate Similarity	0.7534	NPC321133
Intermediate Similarity	0.7534	NPC263835
Intermediate Similarity	0.7532	NPC85435
Intermediate Similarity	0.7516	NPC103799
Intermediate Similarity	0.7516	NPC274732
Intermediate Similarity	0.7516	NPC471953
Intermediate Similarity	0.7515	NPC470936
Intermediate Similarity	0.75	NPC14600
Intermediate Similarity	0.75	NPC318591
Intermediate Similarity	0.75	NPC3049
Intermediate Similarity	0.75	NPC231163
Intermediate Similarity	0.75	NPC93962
Intermediate Similarity	0.75	NPC41473
Intermediate Similarity	0.75	NPC160607
Intermediate Similarity	0.75	NPC18189
Intermediate Similarity	0.75	NPC204848
Intermediate Similarity	0.75	NPC262585
Intermediate Similarity	0.75	NPC20829
Intermediate Similarity	0.75	NPC312770
Intermediate Similarity	0.7485	NPC329837
Intermediate Similarity	0.7485	NPC204908
Intermediate Similarity	0.7485	NPC83198
Intermediate Similarity	0.7484	NPC63628
Intermediate Similarity	0.7484	NPC178466
Intermediate Similarity	0.7469	NPC471032
Intermediate Similarity	0.7469	NPC470935
Intermediate Similarity	0.7467	NPC29477
Intermediate Similarity	0.7455	NPC51543
Intermediate Similarity	0.7452	NPC296898
Intermediate Similarity	0.7452	NPC474687
Intermediate Similarity	0.7443	NPC305847
Intermediate Similarity	0.7438	NPC474104
Intermediate Similarity	0.7434	NPC38664
Intermediate Similarity	0.7434	NPC87224
Intermediate Similarity	0.7434	NPC53986
Intermediate Similarity	0.7434	NPC222572
Intermediate Similarity	0.7425	NPC129603
Intermediate Similarity	0.7425	NPC78359
Intermediate Similarity	0.7425	NPC315707
Intermediate Similarity	0.7425	NPC65490
Intermediate Similarity	0.7425	NPC40389
Intermediate Similarity	0.7425	NPC148014
Intermediate Similarity	0.7421	NPC35216
Intermediate Similarity	0.741	NPC87363
Intermediate Similarity	0.7405	NPC475836
Intermediate Similarity	0.7405	NPC477837
Intermediate Similarity	0.7405	NPC477838
Intermediate Similarity	0.7403	NPC162801
Intermediate Similarity	0.7403	NPC211413
Intermediate Similarity	0.7403	NPC293203
Intermediate Similarity	0.7403	NPC118683
Intermediate Similarity	0.7403	NPC244888
Intermediate Similarity	0.7403	NPC68205
Intermediate Similarity	0.7403	NPC164804
Intermediate Similarity	0.7401	NPC302449
Intermediate Similarity	0.7396	NPC179250
Intermediate Similarity	0.7396	NPC50380
Intermediate Similarity	0.7396	NPC469479
Intermediate Similarity	0.7389	NPC206900
Intermediate Similarity	0.7386	NPC134360
Intermediate Similarity	0.7383	NPC150026
Intermediate Similarity	0.7365	NPC180756
Intermediate Similarity	0.7365	NPC323443
Intermediate Similarity	0.7358	NPC234568
Intermediate Similarity	0.7358	NPC198038
Intermediate Similarity	0.7356	NPC190783
Intermediate Similarity	0.7356	NPC232386
Intermediate Similarity	0.7356	NPC152680
Intermediate Similarity	0.7355	NPC13005
Intermediate Similarity	0.7353	NPC293871
Intermediate Similarity	0.7353	NPC124433
Intermediate Similarity	0.7351	NPC141739
Intermediate Similarity	0.7351	NPC81641
Intermediate Similarity	0.7351	NPC136112
Intermediate Similarity	0.7351	NPC103420
Intermediate Similarity	0.7351	NPC102540
Intermediate Similarity	0.7351	NPC285040
Intermediate Similarity	0.7351	NPC320242
Intermediate Similarity	0.7351	NPC188022
Intermediate Similarity	0.7351	NPC17809
Intermediate Similarity	0.7349	NPC56635
Intermediate Similarity	0.7349	NPC233926
Intermediate Similarity	0.7348	NPC41122
Intermediate Similarity	0.7348	NPC318805
Intermediate Similarity	0.7346	NPC473934
Intermediate Similarity	0.7345	NPC286119
Intermediate Similarity	0.7338	NPC114102
Intermediate Similarity	0.7337	NPC18402
Intermediate Similarity	0.7333	NPC22115
Intermediate Similarity	0.7333	NPC283207
Intermediate Similarity	0.7333	NPC275680
Intermediate Similarity	0.7333	NPC127402
Intermediate Similarity	0.7333	NPC474160
Intermediate Similarity	0.7321	NPC206736
Intermediate Similarity	0.7321	NPC195766
Intermediate Similarity	0.732	NPC274717
Intermediate Similarity	0.7318	NPC16357
Intermediate Similarity	0.7318	NPC302245
Intermediate Similarity	0.7318	NPC95426
Intermediate Similarity	0.7317	NPC114659
Intermediate Similarity	0.7317	NPC139699
Intermediate Similarity	0.7317	NPC473876
Intermediate Similarity	0.7314	NPC329969
Intermediate Similarity	0.731	NPC469505
Intermediate Similarity	0.731	NPC169743
Intermediate Similarity	0.7308	NPC77196
Intermediate Similarity	0.7308	NPC26394
Intermediate Similarity	0.7303	NPC279228
Intermediate Similarity	0.7303	NPC271013
Intermediate Similarity	0.7303	NPC230479
Intermediate Similarity	0.7303	NPC285931
Intermediate Similarity	0.7303	NPC328155
Intermediate Similarity	0.7303	NPC182052
Intermediate Similarity	0.7303	NPC251735
Intermediate Similarity	0.7303	NPC104196
Intermediate Similarity	0.7303	NPC54654
Intermediate Similarity	0.7303	NPC223690
Intermediate Similarity	0.7303	NPC90998
Intermediate Similarity	0.7303	NPC311973
Intermediate Similarity	0.7303	NPC50315
Intermediate Similarity	0.7303	NPC217748
Intermediate Similarity	0.7303	NPC258657
Intermediate Similarity	0.7303	NPC222661
Intermediate Similarity	0.7303	NPC15414
Intermediate Similarity	0.7303	NPC7715
Intermediate Similarity	0.7303	NPC290005
Intermediate Similarity	0.7303	NPC283049
Intermediate Similarity	0.7303	NPC26879
Intermediate Similarity	0.7303	NPC239824
Intermediate Similarity	0.7303	NPC290582
Intermediate Similarity	0.7303	NPC8836
Intermediate Similarity	0.7303	NPC49075
Intermediate Similarity	0.7303	NPC185639
Intermediate Similarity	0.7303	NPC42663
Intermediate Similarity	0.7303	NPC181796
Intermediate Similarity	0.7303	NPC229373
Intermediate Similarity	0.7303	NPC276212
Intermediate Similarity	0.7303	NPC30779
Intermediate Similarity	0.7299	NPC168153
Intermediate Similarity	0.7296	NPC70682
Intermediate Similarity	0.7296	NPC260741
Intermediate Similarity	0.7293	NPC48490
Intermediate Similarity	0.7293	NPC175890
Intermediate Similarity	0.7293	NPC274661
Intermediate Similarity	0.7293	NPC82457
Intermediate Similarity	0.7293	NPC11296
Intermediate Similarity	0.729	NPC150011
Intermediate Similarity	0.729	NPC207892
Intermediate Similarity	0.729	NPC196765
Intermediate Similarity	0.729	NPC129784
Intermediate Similarity	0.729	NPC271945
Intermediate Similarity	0.729	NPC236014
Intermediate Similarity	0.729	NPC476166
Intermediate Similarity	0.729	NPC300875
Intermediate Similarity	0.729	NPC268917
Intermediate Similarity	0.729	NPC17343
Intermediate Similarity	0.729	NPC129106
Intermediate Similarity	0.729	NPC12875
Intermediate Similarity	0.729	NPC280653
Intermediate Similarity	0.729	NPC228369
Intermediate Similarity	0.729	NPC206224
Intermediate Similarity	0.729	NPC118114
Intermediate Similarity	0.729	NPC181497
Intermediate Similarity	0.729	NPC164574
Intermediate Similarity	0.729	NPC214869
Intermediate Similarity	0.7289	NPC114124
Intermediate Similarity	0.7285	NPC246648
Intermediate Similarity	0.7285	NPC197351
Intermediate Similarity	0.7285	NPC86502
Intermediate Similarity	0.7285	NPC134195
Intermediate Similarity	0.7285	NPC106914
Intermediate Similarity	0.7284	NPC5462
Intermediate Similarity	0.7284	NPC473845
Intermediate Similarity	0.7283	NPC234318
Intermediate Similarity	0.7278	NPC263367
Intermediate Similarity	0.7278	NPC139783
Intermediate Similarity	0.7278	NPC65312

Drug Structure

NPD6072 OpenBabel08211708292D 33 34 0 0 1 0 0 0 0 0999 V2000 -4.2064 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 -3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9714 -2.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2064 2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0096 -2.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9810 -2.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 -1.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4667 -1.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4381 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3651 0.9714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0096 -0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9810 -0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9238 1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 0.4857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8953 1.3270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3651 1.9429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4381 2.1683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0381 1.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4667 0.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3810 2.1683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9238 3.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 1.3270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 26 1 0 0 0 0 6 26 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 18 2 0 0 0 0 11 21 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 15 30 1 0 0 0 0 16 1 1 1 0 0 0 16 24 1 0 0 0 0 16 26 1 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 24 28 1 1 0 0 0 25 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012326
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	414.25
ALogP	0.5404
MLogP	3.44
XLogP	5.723
HDA	4
HBD	3
Rotatable Bonds	18
TPSA	86.01
RO5 Violation	1