NPASS drugs

Drug Information

Drug ID:	NPD6145
Drug Name:	Mavatrep
Molecular Formula:	C25H21F3N2O
Canonical SMILES:	CC(c1ccccc1c1ccc2c(c1)[nH]c(n2)/C=C/c1ccc(cc1)C(F)(F)F)(O)C
Standard InCHI:	InChI=1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/b14-9+
Standard InCHIKey:	ORDHXXHTBUZRCN-NTEUORMPSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6145

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	473
0.1-0.2	2852
0.2-0.3	10485
0.3-0.4	12397
0.4-0.5	2603
0.5-0.6	1487
0.6-0.7	569
0.7-0.8	24
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	0.7766	NPC195314
Intermediate Similarity	0.7753	NPC114209
Intermediate Similarity	0.7681	NPC471603
Intermediate Similarity	0.7514	NPC300238
Intermediate Similarity	0.736	NPC476319
Intermediate Similarity	0.7264	NPC294620
Intermediate Similarity	0.7191	NPC216159
Intermediate Similarity	0.7165	NPC208060
Intermediate Similarity	0.715	NPC31700
Intermediate Similarity	0.7135	NPC288445
Intermediate Similarity	0.7121	NPC477891
Intermediate Similarity	0.7079	NPC246700
Intermediate Similarity	0.7079	NPC128751
Intermediate Similarity	0.7072	NPC187145
Intermediate Similarity	0.7049	NPC42483
Intermediate Similarity	0.7044	NPC106833
Intermediate Similarity	0.7044	NPC469497
Intermediate Similarity	0.7039	NPC205403
Intermediate Similarity	0.7035	NPC144114
Intermediate Similarity	0.7026	NPC105758
Intermediate Similarity	0.7026	NPC476686
Intermediate Similarity	0.7026	NPC476688
Intermediate Similarity	0.7019	NPC32200
Intermediate Similarity	0.701	NPC278874
Remote Similarity	0.6976	NPC324149
Remote Similarity	0.695	NPC314394
Remote Similarity	0.6947	NPC141353
Remote Similarity	0.6947	NPC184476
Remote Similarity	0.6946	NPC254762
Remote Similarity	0.6943	NPC476118
Remote Similarity	0.6938	NPC476175
Remote Similarity	0.6937	NPC130570
Remote Similarity	0.6915	NPC19679
Remote Similarity	0.6912	NPC282247
Remote Similarity	0.6904	NPC313791
Remote Similarity	0.6904	NPC34508
Remote Similarity	0.6885	NPC312092
Remote Similarity	0.6881	NPC190007
Remote Similarity	0.6872	NPC469308
Remote Similarity	0.6856	NPC472587
Remote Similarity	0.685	NPC88363
Remote Similarity	0.685	NPC270009
Remote Similarity	0.6847	NPC94943
Remote Similarity	0.6842	NPC153042
Remote Similarity	0.6837	NPC154293
Remote Similarity	0.6832	NPC48938
Remote Similarity	0.683	NPC313884
Remote Similarity	0.683	NPC98371
Remote Similarity	0.6816	NPC198339
Remote Similarity	0.6808	NPC223427
Remote Similarity	0.6808	NPC477135
Remote Similarity	0.6802	NPC280548
Remote Similarity	0.6802	NPC86078
Remote Similarity	0.6784	NPC317054
Remote Similarity	0.6776	NPC475070
Remote Similarity	0.6772	NPC124005
Remote Similarity	0.6765	NPC473189
Remote Similarity	0.6753	NPC131718
Remote Similarity	0.675	NPC288785
Remote Similarity	0.6749	NPC212535
Remote Similarity	0.6738	NPC242556
Remote Similarity	0.6734	NPC474409
Remote Similarity	0.6725	NPC132329
Remote Similarity	0.6719	NPC38736
Remote Similarity	0.6718	NPC224632
Remote Similarity	0.6715	NPC95783
Remote Similarity	0.6711	NPC472844
Remote Similarity	0.6709	NPC39092
Remote Similarity	0.67	NPC192270
Remote Similarity	0.6684	NPC37548
Remote Similarity	0.6684	NPC282531
Remote Similarity	0.6683	NPC476341
Remote Similarity	0.6683	NPC215795
Remote Similarity	0.6683	NPC176199
Remote Similarity	0.6682	NPC61637
Remote Similarity	0.6667	NPC85066
Remote Similarity	0.6667	NPC473320
Remote Similarity	0.6667	NPC181502
Remote Similarity	0.6667	NPC317430
Remote Similarity	0.6652	NPC227908
Remote Similarity	0.6651	NPC265576
Remote Similarity	0.6651	NPC473747
Remote Similarity	0.665	NPC97525
Remote Similarity	0.6638	NPC171393
Remote Similarity	0.6638	NPC295452
Remote Similarity	0.6633	NPC16667
Remote Similarity	0.6633	NPC194411
Remote Similarity	0.6633	NPC470203
Remote Similarity	0.6632	NPC477134
Remote Similarity	0.6632	NPC471458
Remote Similarity	0.662	NPC470500
Remote Similarity	0.662	NPC470505
Remote Similarity	0.6614	NPC204141
Remote Similarity	0.6607	NPC48317
Remote Similarity	0.6606	NPC71238
Remote Similarity	0.6601	NPC72980
Remote Similarity	0.6599	NPC271734
Remote Similarity	0.6599	NPC102423
Remote Similarity	0.6598	NPC285469
Remote Similarity	0.6587	NPC34271
Remote Similarity	0.6587	NPC46413
Remote Similarity	0.6582	NPC470204
Remote Similarity	0.6582	NPC215584
Remote Similarity	0.6582	NPC44773
Remote Similarity	0.658	NPC469786
Remote Similarity	0.658	NPC469765
Remote Similarity	0.658	NPC259644
Remote Similarity	0.658	NPC73952
Remote Similarity	0.658	NPC25008
Remote Similarity	0.658	NPC469760
Remote Similarity	0.658	NPC469763
Remote Similarity	0.6579	NPC129042
Remote Similarity	0.6578	NPC284635
Remote Similarity	0.6575	NPC284102
Remote Similarity	0.6564	NPC299594
Remote Similarity	0.6562	NPC33421
Remote Similarity	0.6561	NPC48353
Remote Similarity	0.6561	NPC473180
Remote Similarity	0.656	NPC193777
Remote Similarity	0.6557	NPC473930
Remote Similarity	0.6553	NPC284678
Remote Similarity	0.6553	NPC472294
Remote Similarity	0.6553	NPC203635
Remote Similarity	0.6552	NPC151939
Remote Similarity	0.655	NPC164664
Remote Similarity	0.6546	NPC476219
Remote Similarity	0.6546	NPC212376
Remote Similarity	0.6546	NPC75540
Remote Similarity	0.6546	NPC70922
Remote Similarity	0.6546	NPC470507
Remote Similarity	0.6546	NPC80597
Remote Similarity	0.6546	NPC211572
Remote Similarity	0.6545	NPC5145
Remote Similarity	0.6537	NPC302191
Remote Similarity	0.6535	NPC275305
Remote Similarity	0.6535	NPC189812
Remote Similarity	0.6535	NPC37423
Remote Similarity	0.6535	NPC329688
Remote Similarity	0.6533	NPC49217
Remote Similarity	0.6531	NPC92796
Remote Similarity	0.6531	NPC135141
Remote Similarity	0.6528	NPC475112
Remote Similarity	0.6528	NPC291535
Remote Similarity	0.6528	NPC475085
Remote Similarity	0.6526	NPC70956
Remote Similarity	0.6526	NPC474188
Remote Similarity	0.6526	NPC141454
Remote Similarity	0.6526	NPC243834
Remote Similarity	0.6522	NPC156003
Remote Similarity	0.6522	NPC15102
Remote Similarity	0.652	NPC472443
Remote Similarity	0.6516	NPC208284
Remote Similarity	0.6516	NPC250129
Remote Similarity	0.6516	NPC63109
Remote Similarity	0.6516	NPC54981
Remote Similarity	0.6515	NPC159319
Remote Similarity	0.6515	NPC311276
Remote Similarity	0.6512	NPC475151
Remote Similarity	0.651	NPC187951
Remote Similarity	0.6507	NPC2497
Remote Similarity	0.6505	NPC243058
Remote Similarity	0.6504	NPC272174
Remote Similarity	0.6503	NPC179365
Remote Similarity	0.6503	NPC475450
Remote Similarity	0.65	NPC473181
Remote Similarity	0.65	NPC63751
Remote Similarity	0.6493	NPC99666
Remote Similarity	0.6489	NPC115611
Remote Similarity	0.6488	NPC300688
Remote Similarity	0.6485	NPC472123
Remote Similarity	0.6484	NPC243850
Remote Similarity	0.6481	NPC267423
Remote Similarity	0.6479	NPC242209
Remote Similarity	0.6477	NPC105818
Remote Similarity	0.6477	NPC24678
Remote Similarity	0.6476	NPC474896
Remote Similarity	0.6476	NPC206967
Remote Similarity	0.6473	NPC165201
Remote Similarity	0.6471	NPC199667
Remote Similarity	0.6471	NPC293472
Remote Similarity	0.6471	NPC475165
Remote Similarity	0.6471	NPC68354
Remote Similarity	0.6465	NPC18487
Remote Similarity	0.6465	NPC476167
Remote Similarity	0.6462	NPC476297
Remote Similarity	0.6458	NPC107836
Remote Similarity	0.6447	NPC67056
Remote Similarity	0.6447	NPC31097
Remote Similarity	0.6444	NPC476041
Remote Similarity	0.6444	NPC304926
Remote Similarity	0.6444	NPC160898
Remote Similarity	0.6444	NPC267811
Remote Similarity	0.6441	NPC9894
Remote Similarity	0.6439	NPC6093
Remote Similarity	0.6438	NPC476106
Remote Similarity	0.6438	NPC475288
Remote Similarity	0.6436	NPC6982
Remote Similarity	0.6435	NPC249040
Remote Similarity	0.6432	NPC32028
Remote Similarity	0.6432	NPC43787

Drug Structure

NPD6145 OpenBabel08211709092D 33 36 0 0 0 0 0 0 0 0999 V2000 2.1831 -2.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 -2.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9538 1.1750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 0.6750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5878 2.5411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 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 1.8171 -1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.6910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 11 1 0 0 0 0 7 16 2 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 18 1 0 0 0 0 13 21 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 17 19 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001608
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	17751090
ChEBI
CAS Number

Drug Properties

Molecular Weight	422.16
ALogP	1.2793
MLogP	3.55
XLogP	8.89
HDA	3
HBD	2
Rotatable Bonds	11
TPSA	48.91
RO5 Violation	1