NPASS drugs

Drug Information

Drug ID:	NPD7812
Drug Name:
Molecular Formula:	C33H44F2N2O3
Canonical SMILES:	N#CC1=C[C@@]2(C)[C@H](C(C1=O)(C)C)CC[C@@]1(C2=CC(=O)[C@H]2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)N=C(C(F)(F)C)O)C
Standard InCHI:	InChI=1S/C33H44F2N2O3/c1-27(2)11-13-33(37-26(40)32(8,34)35)14-12-31(7)24(20(33)17-27)21(38)15-23-29(5)16-19(18-36)25(39)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3,(H,37,40)/t20-,22-,24-,29-,30+,31+,33-/m0/s1
Standard InCHIKey:	RJCWBNBKOKFWNY-IDPLTSGASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7812

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	79
0.1-0.2	880
0.2-0.3	8974
0.3-0.4	13126
0.4-0.5	6058
0.5-0.6	1673
0.6-0.7	99
0.7-0.8	1
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	0.7	NPC250632
Remote Similarity	0.6964	NPC152718
Remote Similarity	0.6964	NPC226509
Remote Similarity	0.6789	NPC477290
Remote Similarity	0.6729	NPC249312
Remote Similarity	0.6696	NPC469958
Remote Similarity	0.6667	NPC287063
Remote Similarity	0.6667	NPC311769
Remote Similarity	0.6667	NPC182106
Remote Similarity	0.6636	NPC259252
Remote Similarity	0.6602	NPC475863
Remote Similarity	0.6571	NPC477289
Remote Similarity	0.6531	NPC190035
Remote Similarity	0.6518	NPC247220
Remote Similarity	0.6509	NPC474537
Remote Similarity	0.6496	NPC230677
Remote Similarity	0.6495	NPC138409
Remote Similarity	0.6476	NPC53733
Remote Similarity	0.6471	NPC175585
Remote Similarity	0.646	NPC184033
Remote Similarity	0.6442	NPC470034
Remote Similarity	0.6436	NPC476308
Remote Similarity	0.6396	NPC476752
Remote Similarity	0.6396	NPC476753
Remote Similarity	0.6364	NPC477288
Remote Similarity	0.6364	NPC225467
Remote Similarity	0.6364	NPC474964
Remote Similarity	0.6355	NPC33881
Remote Similarity	0.6327	NPC286814
Remote Similarity	0.6306	NPC476064
Remote Similarity	0.6289	NPC220210
Remote Similarity	0.6289	NPC20181
Remote Similarity	0.6286	NPC471898
Remote Similarity	0.6275	NPC1254
Remote Similarity	0.6262	NPC96095
Remote Similarity	0.6261	NPC140685
Remote Similarity	0.6224	NPC82477
Remote Similarity	0.6224	NPC260474
Remote Similarity	0.6224	NPC39157
Remote Similarity	0.6224	NPC188292
Remote Similarity	0.6224	NPC296697
Remote Similarity	0.6224	NPC142754
Remote Similarity	0.6204	NPC469993
Remote Similarity	0.6195	NPC476754
Remote Similarity	0.619	NPC18955
Remote Similarity	0.6186	NPC474563
Remote Similarity	0.6176	NPC293803
Remote Similarity	0.6154	NPC189485
Remote Similarity	0.6154	NPC34193
Remote Similarity	0.6154	NPC115515
Remote Similarity	0.6139	NPC474488
Remote Similarity	0.6139	NPC474228
Remote Similarity	0.6139	NPC303613
Remote Similarity	0.6132	NPC278459
Remote Similarity	0.6132	NPC162632
Remote Similarity	0.6132	NPC3915
Remote Similarity	0.6132	NPC263272
Remote Similarity	0.6132	NPC473217
Remote Similarity	0.6132	NPC267691
Remote Similarity	0.6132	NPC274050
Remote Similarity	0.6126	NPC112454
Remote Similarity	0.6126	NPC68148
Remote Similarity	0.6126	NPC65615
Remote Similarity	0.6117	NPC112680
Remote Similarity	0.61	NPC251929
Remote Similarity	0.61	NPC265782
Remote Similarity	0.61	NPC2634
Remote Similarity	0.6095	NPC27817
Remote Similarity	0.6091	NPC93778
Remote Similarity	0.6078	NPC211641
Remote Similarity	0.6078	NPC128346
Remote Similarity	0.6078	NPC255021
Remote Similarity	0.6078	NPC219232
Remote Similarity	0.6075	NPC472867
Remote Similarity	0.6075	NPC472239
Remote Similarity	0.6075	NPC251779
Remote Similarity	0.6075	NPC142253
Remote Similarity	0.6075	NPC3511
Remote Similarity	0.6075	NPC69101
Remote Similarity	0.6075	NPC310989
Remote Similarity	0.6061	NPC87141
Remote Similarity	0.6061	NPC310992
Remote Similarity	0.6053	NPC23170
Remote Similarity	0.6053	NPC160413
Remote Similarity	0.604	NPC305501
Remote Similarity	0.604	NPC54123
Remote Similarity	0.604	NPC476329
Remote Similarity	0.6038	NPC108955
Remote Similarity	0.6038	NPC2482
Remote Similarity	0.6038	NPC476809
Remote Similarity	0.6038	NPC474509
Remote Similarity	0.6019	NPC70834
Remote Similarity	0.6019	NPC21667
Remote Similarity	0.6019	NPC307258
Remote Similarity	0.6018	NPC470036
Remote Similarity	0.6018	NPC174167
Remote Similarity	0.6	NPC147232
Remote Similarity	0.6	NPC139397
Remote Similarity	0.6	NPC184919
Remote Similarity	0.6	NPC256846
Remote Similarity	0.5984	NPC307903
Remote Similarity	0.5984	NPC140251
Remote Similarity	0.5982	NPC184663
Remote Similarity	0.5982	NPC477973
Remote Similarity	0.5981	NPC99308
Remote Similarity	0.5981	NPC55869
Remote Similarity	0.5981	NPC116797
Remote Similarity	0.598	NPC251705
Remote Similarity	0.598	NPC470044
Remote Similarity	0.598	NPC470045
Remote Similarity	0.5968	NPC143173
Remote Similarity	0.5965	NPC263780
Remote Similarity	0.5965	NPC211230
Remote Similarity	0.5963	NPC180834
Remote Similarity	0.5963	NPC16287
Remote Similarity	0.5963	NPC178025
Remote Similarity	0.5963	NPC87552
Remote Similarity	0.5963	NPC181743
Remote Similarity	0.5962	NPC69408
Remote Similarity	0.5962	NPC292589
Remote Similarity	0.5948	NPC473158
Remote Similarity	0.5946	NPC470523
Remote Similarity	0.5943	NPC231431
Remote Similarity	0.5943	NPC16394
Remote Similarity	0.5941	NPC282593
Remote Similarity	0.5941	NPC35734
Remote Similarity	0.5941	NPC307176
Remote Similarity	0.5941	NPC159577
Remote Similarity	0.5941	NPC260040
Remote Similarity	0.5929	NPC85173
Remote Similarity	0.5926	NPC320514
Remote Similarity	0.5926	NPC477581
Remote Similarity	0.5926	NPC477583
Remote Similarity	0.5922	NPC309852
Remote Similarity	0.5918	NPC251118
Remote Similarity	0.5913	NPC474882
Remote Similarity	0.5913	NPC74751
Remote Similarity	0.5909	NPC60350
Remote Similarity	0.5909	NPC133954
Remote Similarity	0.5909	NPC274724
Remote Similarity	0.5909	NPC8571
Remote Similarity	0.5909	NPC29447
Remote Similarity	0.5905	NPC107039
Remote Similarity	0.5905	NPC165711
Remote Similarity	0.5905	NPC471899
Remote Similarity	0.5905	NPC471897
Remote Similarity	0.5896	NPC471586
Remote Similarity	0.5893	NPC472802
Remote Similarity	0.5893	NPC206060
Remote Similarity	0.5893	NPC318578
Remote Similarity	0.5893	NPC470524
Remote Similarity	0.5888	NPC477057
Remote Similarity	0.5888	NPC469637
Remote Similarity	0.5888	NPC37038
Remote Similarity	0.5888	NPC472478
Remote Similarity	0.5888	NPC26139
Remote Similarity	0.5887	NPC328052
Remote Similarity	0.5882	NPC115023
Remote Similarity	0.5882	NPC234707
Remote Similarity	0.5877	NPC233455
Remote Similarity	0.5877	NPC145067
Remote Similarity	0.5877	NPC65120
Remote Similarity	0.5877	NPC158030
Remote Similarity	0.5877	NPC4036
Remote Similarity	0.5877	NPC272746
Remote Similarity	0.5877	NPC230064
Remote Similarity	0.5876	NPC474435
Remote Similarity	0.5876	NPC474027
Remote Similarity	0.5872	NPC105803
Remote Similarity	0.5872	NPC200752
Remote Similarity	0.5872	NPC41539
Remote Similarity	0.5872	NPC477584
Remote Similarity	0.5868	NPC119329
Remote Similarity	0.5865	NPC476346
Remote Similarity	0.5865	NPC473171
Remote Similarity	0.5865	NPC255650
Remote Similarity	0.5862	NPC777
Remote Similarity	0.5856	NPC158393
Remote Similarity	0.5856	NPC74363
Remote Similarity	0.5856	NPC475862
Remote Similarity	0.5856	NPC213412
Remote Similarity	0.5854	NPC24596
Remote Similarity	0.5849	NPC82635
Remote Similarity	0.5849	NPC74410
Remote Similarity	0.5849	NPC280654
Remote Similarity	0.5849	NPC260385
Remote Similarity	0.5849	NPC275494
Remote Similarity	0.5849	NPC471409
Remote Similarity	0.5849	NPC110094
Remote Similarity	0.5833	NPC469598
Remote Similarity	0.5833	NPC472684
Remote Similarity	0.5833	NPC477582
Remote Similarity	0.5833	NPC121984
Remote Similarity	0.5833	NPC142244
Remote Similarity	0.5833	NPC44963
Remote Similarity	0.5826	NPC295643
Remote Similarity	0.5826	NPC272075
Remote Similarity	0.5826	NPC214756
Remote Similarity	0.5825	NPC56747
Remote Similarity	0.5825	NPC109576

Drug Structure

NPD7812 OpenBabel08211712032D 41 45 0 0 1 0 0 0 0 0999 V2000 -3.6420 -0.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1649 0.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3671 -1.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8779 -1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 -2.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 4.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6944 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 0.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6944 -2.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 -0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -4.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8472 -1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -1.4674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8472 -1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 -0.4891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3888 -2.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 2.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 -1.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6944 -1.9565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8472 -0.4891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5416 3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 0.9783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5199 3.4239 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 3.9130 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -5.3804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 1.9565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 -1.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 -3.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 1.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2360 2.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 6 30 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 33 1 0 0 0 0 14 33 1 0 0 0 0 15 21 1 0 0 0 0 15 23 2 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 36 3 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 20 33 1 6 0 0 0 21 24 1 0 0 0 0 21 38 2 0 0 0 0 22 28 1 0 0 0 0 22 29 1 1 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 6 0 0 0 25 28 1 0 0 0 0 25 39 2 0 0 0 0 26 32 1 0 0 0 0 26 37 2 3 0 0 0 26 40 1 0 0 0 0 29 5 1 1 0 0 0 30 31 1 6 0 0 0 31 7 1 6 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 37 1 1 0 0 0 40 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018037
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71811910
ChEBI
CAS Number

Drug Properties

Molecular Weight	554.33
ALogP	3.4597
MLogP	4.32
XLogP	6.766
HDA	5
HBD	1
Rotatable Bonds	13
TPSA	90.52
RO5 Violation	1