NPASS drugs

Drug Information

Drug ID:	NPD6132
Drug Name:	AN-019
Molecular Formula:	C25H17F6N5O
Canonical SMILES:	Cc1ccc(cc1Nc1nccc(n1)c1cccnc1)N=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O
Standard InCHI:	InChI=1S/C25H17F6N5O/c1-14-4-5-19(12-21(14)36-23-33-8-6-20(35-23)15-3-2-7-32-13-15)34-22(37)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h2-13H,1H3,(H,34,37)(H,33,35,36)
Standard InCHIKey:	LCPGCGAJBOWMIP-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6132

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	502
0.1-0.2	4754
0.2-0.3	10215
0.3-0.4	11082
0.4-0.5	2071
0.5-0.6	1423
0.6-0.7	814
0.7-0.8	29
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	0.766	NPC164664
Intermediate Similarity	0.7653	NPC472289
Intermediate Similarity	0.7621	NPC477111
Intermediate Similarity	0.7617	NPC130570
Intermediate Similarity	0.7546	NPC103687
Intermediate Similarity	0.7546	NPC132631
Intermediate Similarity	0.7524	NPC477113
Intermediate Similarity	0.7513	NPC254762
Intermediate Similarity	0.7487	NPC208060
Intermediate Similarity	0.7476	NPC471603
Intermediate Similarity	0.7435	NPC476688
Intermediate Similarity	0.7435	NPC105758
Intermediate Similarity	0.7435	NPC476686
Intermediate Similarity	0.7421	NPC278874
Intermediate Similarity	0.7347	NPC477891
Intermediate Similarity	0.7302	NPC224632
Intermediate Similarity	0.7259	NPC144114
Intermediate Similarity	0.7231	NPC203754
Intermediate Similarity	0.7231	NPC150048
Intermediate Similarity	0.7209	NPC477110
Intermediate Similarity	0.7158	NPC131718
Intermediate Similarity	0.7108	NPC324149
Intermediate Similarity	0.7101	NPC265576
Intermediate Similarity	0.705	NPC48938
Intermediate Similarity	0.7037	NPC282247
Intermediate Similarity	0.7016	NPC135141
Intermediate Similarity	0.7016	NPC92796
Intermediate Similarity	0.701	NPC49217
Intermediate Similarity	0.7005	NPC317054
Remote Similarity	0.6996	NPC2497
Remote Similarity	0.6995	NPC102423
Remote Similarity	0.6995	NPC97367
Remote Similarity	0.699	NPC201634
Remote Similarity	0.6984	NPC469760
Remote Similarity	0.6984	NPC73952
Remote Similarity	0.6984	NPC469763
Remote Similarity	0.6984	NPC469786
Remote Similarity	0.6984	NPC259644
Remote Similarity	0.6984	NPC469765
Remote Similarity	0.6984	NPC25008
Remote Similarity	0.6981	NPC475070
Remote Similarity	0.698	NPC15102
Remote Similarity	0.6978	NPC116622
Remote Similarity	0.697	NPC39092
Remote Similarity	0.6967	NPC328318
Remote Similarity	0.6967	NPC328596
Remote Similarity	0.6963	NPC314957
Remote Similarity	0.6954	NPC313791
Remote Similarity	0.6947	NPC75540
Remote Similarity	0.6947	NPC70922
Remote Similarity	0.6947	NPC80597
Remote Similarity	0.6947	NPC211572
Remote Similarity	0.6947	NPC212376
Remote Similarity	0.6935	NPC59269
Remote Similarity	0.6923	NPC314102
Remote Similarity	0.6923	NPC251722
Remote Similarity	0.6912	NPC193370
Remote Similarity	0.6912	NPC317030
Remote Similarity	0.69	NPC232340
Remote Similarity	0.6891	NPC215584
Remote Similarity	0.6891	NPC44773
Remote Similarity	0.6888	NPC63751
Remote Similarity	0.6878	NPC24678
Remote Similarity	0.6878	NPC105818
Remote Similarity	0.6875	NPC133366
Remote Similarity	0.6869	NPC317373
Remote Similarity	0.6869	NPC475288
Remote Similarity	0.6866	NPC124636
Remote Similarity	0.6864	NPC476041
Remote Similarity	0.6864	NPC304926
Remote Similarity	0.6863	NPC474707
Remote Similarity	0.6856	NPC471177
Remote Similarity	0.6856	NPC59779
Remote Similarity	0.6856	NPC124542
Remote Similarity	0.6856	NPC470203
Remote Similarity	0.6849	NPC237740
Remote Similarity	0.6845	NPC95783
Remote Similarity	0.6842	NPC470233
Remote Similarity	0.6837	NPC166492
Remote Similarity	0.6837	NPC473362
Remote Similarity	0.6829	NPC204565
Remote Similarity	0.6827	NPC474177
Remote Similarity	0.6827	NPC329541
Remote Similarity	0.6824	NPC295452
Remote Similarity	0.6824	NPC171393
Remote Similarity	0.6823	NPC469785
Remote Similarity	0.6822	NPC327592
Remote Similarity	0.6821	NPC311276
Remote Similarity	0.6816	NPC216221
Remote Similarity	0.6804	NPC470204
Remote Similarity	0.6802	NPC201700
Remote Similarity	0.6798	NPC477112
Remote Similarity	0.6796	NPC65215
Remote Similarity	0.6796	NPC173028
Remote Similarity	0.6788	NPC469762
Remote Similarity	0.6787	NPC469727
Remote Similarity	0.6786	NPC471178
Remote Similarity	0.6779	NPC99666
Remote Similarity	0.6771	NPC476219
Remote Similarity	0.6771	NPC77022
Remote Similarity	0.6771	NPC120070
Remote Similarity	0.6768	NPC194411
Remote Similarity	0.6766	NPC157583
Remote Similarity	0.6766	NPC151939
Remote Similarity	0.6765	NPC284678
Remote Similarity	0.6762	NPC242209
Remote Similarity	0.6761	NPC469308
Remote Similarity	0.6755	NPC314372
Remote Similarity	0.6755	NPC159856
Remote Similarity	0.6751	NPC160105
Remote Similarity	0.6751	NPC474561
Remote Similarity	0.6751	NPC49954
Remote Similarity	0.6749	NPC233936
Remote Similarity	0.6744	NPC470500
Remote Similarity	0.6744	NPC470505
Remote Similarity	0.6737	NPC288445
Remote Similarity	0.6735	NPC194640
Remote Similarity	0.6733	NPC176199
Remote Similarity	0.6733	NPC215795
Remote Similarity	0.6728	NPC66699
Remote Similarity	0.6715	NPC230805
Remote Similarity	0.6712	NPC208284
Remote Similarity	0.6703	NPC169433
Remote Similarity	0.6701	NPC129721
Remote Similarity	0.67	NPC259545
Remote Similarity	0.67	NPC34508
Remote Similarity	0.6699	NPC477166
Remote Similarity	0.6699	NPC304187
Remote Similarity	0.6699	NPC171171
Remote Similarity	0.6684	NPC225018
Remote Similarity	0.6684	NPC282231
Remote Similarity	0.6683	NPC472294
Remote Similarity	0.6683	NPC204717
Remote Similarity	0.6682	NPC175916
Remote Similarity	0.6682	NPC149014
Remote Similarity	0.6667	NPC37423
Remote Similarity	0.6667	NPC5145
Remote Similarity	0.6667	NPC98187
Remote Similarity	0.6667	NPC275305
Remote Similarity	0.6667	NPC230869
Remote Similarity	0.6667	NPC285558
Remote Similarity	0.6652	NPC213530
Remote Similarity	0.6652	NPC317752
Remote Similarity	0.6652	NPC193267
Remote Similarity	0.6651	NPC229332
Remote Similarity	0.6651	NPC77555
Remote Similarity	0.665	NPC317105
Remote Similarity	0.665	NPC159319
Remote Similarity	0.665	NPC314002
Remote Similarity	0.665	NPC476118
Remote Similarity	0.6649	NPC190296
Remote Similarity	0.6649	NPC141353
Remote Similarity	0.6638	NPC156003
Remote Similarity	0.6637	NPC173344
Remote Similarity	0.6634	NPC220765
Remote Similarity	0.6634	NPC280852
Remote Similarity	0.6633	NPC317430
Remote Similarity	0.6633	NPC279918
Remote Similarity	0.6633	NPC122141
Remote Similarity	0.6632	NPC325903
Remote Similarity	0.6625	NPC56271
Remote Similarity	0.6622	NPC250835
Remote Similarity	0.662	NPC474916
Remote Similarity	0.6619	NPC477167
Remote Similarity	0.6619	NPC473342
Remote Similarity	0.6618	NPC300688
Remote Similarity	0.6617	NPC314603
Remote Similarity	0.6615	NPC53947
Remote Similarity	0.6615	NPC40070
Remote Similarity	0.6606	NPC318299
Remote Similarity	0.6603	NPC83111
Remote Similarity	0.6602	NPC467063
Remote Similarity	0.6601	NPC68354
Remote Similarity	0.66	NPC473764
Remote Similarity	0.66	NPC314940
Remote Similarity	0.6598	NPC38736
Remote Similarity	0.6594	NPC6215
Remote Similarity	0.6594	NPC107160
Remote Similarity	0.6593	NPC473317
Remote Similarity	0.6592	NPC476161
Remote Similarity	0.6591	NPC123976
Remote Similarity	0.6591	NPC167860
Remote Similarity	0.6589	NPC476167
Remote Similarity	0.6584	NPC329688
Remote Similarity	0.6584	NPC189812
Remote Similarity	0.6584	NPC297034
Remote Similarity	0.6582	NPC56765
Remote Similarity	0.6579	NPC86288
Remote Similarity	0.6575	NPC116555
Remote Similarity	0.657	NPC473189
Remote Similarity	0.6569	NPC213468
Remote Similarity	0.6569	NPC270009
Remote Similarity	0.6566	NPC32028
Remote Similarity	0.6566	NPC40779
Remote Similarity	0.6566	NPC162268
Remote Similarity	0.6562	NPC282531
Remote Similarity	0.6558	NPC23420
Remote Similarity	0.6558	NPC205254
Remote Similarity	0.6558	NPC106771
Remote Similarity	0.6558	NPC303820

Drug Structure

NPD6132 OpenBabel08211709092D 39 42 0 0 0 0 0 0 0 0999 V2000 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -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 -4.3301 -1.5000 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 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 -1.5000 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 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2942 3.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.7942 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.0263 -1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.0263 -1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 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 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 19 1 0 0 0 0 6 8 2 0 0 0 0 6 20 1 0 0 0 0 7 32 2 0 0 0 0 8 33 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 10 18 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 14 21 2 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 34 1 0 0 0 0 20 35 2 0 0 0 0 21 36 1 0 0 0 0 22 34 2 3 0 0 0 22 37 1 0 0 0 0 23 33 2 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001510
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	517.13
ALogP	2.3362
MLogP	2.89
XLogP	7.895
HDA	6
HBD	2
Rotatable Bonds	15
TPSA	83.29
RO5 Violation	1