NPASS drugs

Drug Information

Drug ID:	NPD6748
Drug Name:	AJ-3941
Molecular Formula:	C27H27FN2O
Canonical SMILES:	Fc1ccc2c(c1)OCc1c(C2N2CCN(CC2)C/C=C/c2ccccc2)cccc1
Standard InCHI:	InChI=1S/C27H27FN2O/c28-23-12-13-25-26(19-23)31-20-22-10-4-5-11-24(22)27(25)30-17-15-29(16-18-30)14-6-9-21-7-2-1-3-8-21/h1-13,19,27H,14-18,20H2/b9-6+
Standard InCHIKey:	JMNBNUMMQJHTOK-RMKNXTFCSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6748

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	266
0.1-0.2	1320
0.2-0.3	6056
0.3-0.4	6574
0.4-0.5	5764
0.5-0.6	9622
0.6-0.7	988
0.7-0.8	300
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	0.7895	NPC106295
Intermediate Similarity	0.7895	NPC476144
Intermediate Similarity	0.7895	NPC210437
Intermediate Similarity	0.7895	NPC16107
Intermediate Similarity	0.7895	NPC51957
Intermediate Similarity	0.7852	NPC470925
Intermediate Similarity	0.7843	NPC7467
Intermediate Similarity	0.7834	NPC247639
Intermediate Similarity	0.7834	NPC25084
Intermediate Similarity	0.7785	NPC314682
Intermediate Similarity	0.7778	NPC476151
Intermediate Similarity	0.7733	NPC213206
Intermediate Similarity	0.7733	NPC328750
Intermediate Similarity	0.7733	NPC474915
Intermediate Similarity	0.7733	NPC188163
Intermediate Similarity	0.7692	NPC81733
Intermediate Similarity	0.7692	NPC326316
Intermediate Similarity	0.7677	NPC477565
Intermediate Similarity	0.7677	NPC103379
Intermediate Similarity	0.7662	NPC144863
Intermediate Similarity	0.7662	NPC90844
Intermediate Similarity	0.7662	NPC253883
Intermediate Similarity	0.7662	NPC95075
Intermediate Similarity	0.7658	NPC123323
Intermediate Similarity	0.7636	NPC317439
Intermediate Similarity	0.7636	NPC115284
Intermediate Similarity	0.7636	NPC10908
Intermediate Similarity	0.7636	NPC63646
Intermediate Similarity	0.7636	NPC276890
Intermediate Similarity	0.7636	NPC76682
Intermediate Similarity	0.7636	NPC317145
Intermediate Similarity	0.7636	NPC227060
Intermediate Similarity	0.7636	NPC198498
Intermediate Similarity	0.7632	NPC476567
Intermediate Similarity	0.7632	NPC128019
Intermediate Similarity	0.7632	NPC136860
Intermediate Similarity	0.7619	NPC325568
Intermediate Similarity	0.7593	NPC475393
Intermediate Similarity	0.759	NPC251580
Intermediate Similarity	0.759	NPC12424
Intermediate Similarity	0.759	NPC41376
Intermediate Similarity	0.759	NPC129518
Intermediate Similarity	0.7564	NPC92541
Intermediate Similarity	0.7564	NPC219162
Intermediate Similarity	0.7547	NPC172765
Intermediate Similarity	0.7547	NPC216459
Intermediate Similarity	0.7547	NPC54379
Intermediate Similarity	0.7547	NPC469817
Intermediate Similarity	0.7547	NPC184026
Intermediate Similarity	0.7547	NPC138487
Intermediate Similarity	0.7547	NPC193949
Intermediate Similarity	0.7547	NPC39701
Intermediate Similarity	0.7547	NPC5238
Intermediate Similarity	0.7547	NPC295691
Intermediate Similarity	0.7547	NPC41178
Intermediate Similarity	0.7547	NPC276588
Intermediate Similarity	0.7547	NPC278799
Intermediate Similarity	0.7547	NPC207757
Intermediate Similarity	0.7547	NPC204828
Intermediate Similarity	0.7547	NPC110416
Intermediate Similarity	0.7547	NPC249797
Intermediate Similarity	0.7547	NPC2413
Intermediate Similarity	0.7547	NPC189266
Intermediate Similarity	0.7547	NPC127674
Intermediate Similarity	0.7532	NPC185838
Intermediate Similarity	0.7516	NPC221864
Intermediate Similarity	0.7515	NPC83198
Intermediate Similarity	0.7515	NPC204908
Intermediate Similarity	0.75	NPC31311
Intermediate Similarity	0.75	NPC250846
Intermediate Similarity	0.75	NPC240841
Intermediate Similarity	0.75	NPC234392
Intermediate Similarity	0.75	NPC256012
Intermediate Similarity	0.75	NPC42549
Intermediate Similarity	0.75	NPC268503
Intermediate Similarity	0.75	NPC29647
Intermediate Similarity	0.75	NPC146288
Intermediate Similarity	0.75	NPC317272
Intermediate Similarity	0.75	NPC293093
Intermediate Similarity	0.7469	NPC119649
Intermediate Similarity	0.7469	NPC271388
Intermediate Similarity	0.7469	NPC235143
Intermediate Similarity	0.7469	NPC230956
Intermediate Similarity	0.7469	NPC205255
Intermediate Similarity	0.7453	NPC476572
Intermediate Similarity	0.7453	NPC79328
Intermediate Similarity	0.7438	NPC99659
Intermediate Similarity	0.7438	NPC325871
Intermediate Similarity	0.7438	NPC244112
Intermediate Similarity	0.7436	NPC179825
Intermediate Similarity	0.7436	NPC321505
Intermediate Similarity	0.7436	NPC191376
Intermediate Similarity	0.7423	NPC79402
Intermediate Similarity	0.7423	NPC80759
Intermediate Similarity	0.7421	NPC26601
Intermediate Similarity	0.7419	NPC130926
Intermediate Similarity	0.7414	NPC206900
Intermediate Similarity	0.7412	NPC243454
Intermediate Similarity	0.7412	NPC475479
Intermediate Similarity	0.7407	NPC7393
Intermediate Similarity	0.7391	NPC323443
Intermediate Similarity	0.7391	NPC180756
Intermediate Similarity	0.7391	NPC203784
Intermediate Similarity	0.7391	NPC170503
Intermediate Similarity	0.7391	NPC126519
Intermediate Similarity	0.7389	NPC135538
Intermediate Similarity	0.7389	NPC476571
Intermediate Similarity	0.7389	NPC428
Intermediate Similarity	0.7389	NPC147390
Intermediate Similarity	0.7389	NPC246587
Intermediate Similarity	0.7389	NPC475959
Intermediate Similarity	0.7389	NPC24233
Intermediate Similarity	0.7389	NPC130941
Intermediate Similarity	0.7381	NPC190783
Intermediate Similarity	0.7381	NPC232386
Intermediate Similarity	0.7381	NPC152680
Intermediate Similarity	0.7375	NPC2295
Intermediate Similarity	0.7375	NPC477564
Intermediate Similarity	0.7368	NPC239584
Intermediate Similarity	0.7362	NPC166014
Intermediate Similarity	0.7362	NPC232924
Intermediate Similarity	0.7362	NPC266753
Intermediate Similarity	0.7362	NPC160298
Intermediate Similarity	0.7362	NPC306902
Intermediate Similarity	0.7362	NPC477559
Intermediate Similarity	0.7362	NPC27410
Intermediate Similarity	0.7361	NPC217277
Intermediate Similarity	0.7329	NPC76079
Intermediate Similarity	0.7329	NPC93593
Intermediate Similarity	0.7326	NPC311973
Intermediate Similarity	0.7326	NPC271013
Intermediate Similarity	0.7326	NPC222661
Intermediate Similarity	0.7326	NPC49075
Intermediate Similarity	0.7326	NPC239824
Intermediate Similarity	0.7326	NPC290582
Intermediate Similarity	0.7326	NPC8836
Intermediate Similarity	0.7326	NPC258657
Intermediate Similarity	0.7326	NPC217748
Intermediate Similarity	0.7326	NPC223690
Intermediate Similarity	0.7326	NPC290005
Intermediate Similarity	0.7326	NPC15414
Intermediate Similarity	0.7326	NPC185639
Intermediate Similarity	0.7326	NPC7715
Intermediate Similarity	0.7326	NPC251735
Intermediate Similarity	0.7326	NPC42663
Intermediate Similarity	0.7326	NPC54654
Intermediate Similarity	0.7326	NPC299990
Intermediate Similarity	0.7326	NPC181796
Intermediate Similarity	0.7326	NPC285931
Intermediate Similarity	0.7326	NPC328155
Intermediate Similarity	0.7326	NPC229373
Intermediate Similarity	0.7326	NPC90998
Intermediate Similarity	0.7326	NPC73492
Intermediate Similarity	0.7326	NPC279228
Intermediate Similarity	0.7326	NPC182052
Intermediate Similarity	0.7326	NPC104196
Intermediate Similarity	0.7317	NPC60186
Intermediate Similarity	0.7297	NPC160193
Intermediate Similarity	0.7296	NPC88249
Intermediate Similarity	0.7296	NPC192768
Intermediate Similarity	0.7296	NPC220858
Intermediate Similarity	0.7296	NPC151895
Intermediate Similarity	0.7296	NPC97221
Intermediate Similarity	0.7289	NPC195392
Intermediate Similarity	0.7283	NPC167116
Intermediate Similarity	0.7283	NPC274716
Intermediate Similarity	0.7283	NPC254441
Intermediate Similarity	0.7273	NPC1229
Intermediate Similarity	0.7273	NPC233650
Intermediate Similarity	0.7267	NPC286119
Intermediate Similarity	0.7267	NPC195538
Intermediate Similarity	0.725	NPC476568
Intermediate Similarity	0.7241	NPC16357
Intermediate Similarity	0.7241	NPC302245
Intermediate Similarity	0.7241	NPC95426
Intermediate Similarity	0.7241	NPC328267
Intermediate Similarity	0.7241	NPC255253
Intermediate Similarity	0.7241	NPC249996
Intermediate Similarity	0.7239	NPC129603
Intermediate Similarity	0.7233	NPC60538
Intermediate Similarity	0.7233	NPC207824
Intermediate Similarity	0.7229	NPC169743
Intermediate Similarity	0.7229	NPC276944
Intermediate Similarity	0.7229	NPC134858
Intermediate Similarity	0.7229	NPC238530
Intermediate Similarity	0.7229	NPC225774
Intermediate Similarity	0.7229	NPC232514
Intermediate Similarity	0.7229	NPC209377
Intermediate Similarity	0.7225	NPC476202
Intermediate Similarity	0.7225	NPC30779
Intermediate Similarity	0.7222	NPC80129
Intermediate Similarity	0.7222	NPC187022
Intermediate Similarity	0.7219	NPC475215
Intermediate Similarity	0.7219	NPC108434
Intermediate Similarity	0.7205	NPC233029
Intermediate Similarity	0.7205	NPC210148
Intermediate Similarity	0.7203	NPC321133
Intermediate Similarity	0.72	NPC212237
Intermediate Similarity	0.72	NPC65312
Intermediate Similarity	0.72	NPC116465

Drug Structure

NPD6748 OpenBabel08211710072D 31 35 0 0 1 0 0 0 0 0999 V2000 9.9414 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0754 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9414 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6669 2.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4773 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2093 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0754 -2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3433 -2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 -2.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 -2.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 -2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3677 -1.6110 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 8.2093 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1452 -2.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3209 -1.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 -0.6623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8782 -3.2661 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 -2.1623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 -1.1623 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 6 14 1 0 0 0 0 7 21 2 0 0 0 0 8 21 1 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 11 24 2 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 25 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 30 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 22 24 1 0 0 0 0 23 28 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 31 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011246
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	414.21
ALogP	0.839
MLogP	3.99
XLogP	8.016
HDA	2
HBD	0
Rotatable Bonds	5
TPSA	15.71
RO5 Violation	1