NPASS drugs

Drug Information

Drug ID:	NPD4862
Drug Name:
Molecular Formula:	C22H18F6N2O3
Canonical SMILES:	O=C([C@H](Cc1c[nH]c2c1cccc2)N=C(O)C)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Standard InCHI:	InChI=1S/C22H18F6N2O3/c1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t19-/m0/s1
Standard InCHIKey:	BYYQYXVAWXAYQC-IBGZPJMESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4862

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	241
0.1-0.2	1439
0.2-0.3	7804
0.3-0.4	12412
0.4-0.5	5622
0.5-0.6	1507
0.6-0.7	1290
0.7-0.8	538
0.8-0.85	36
0.85-0.9	1
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
High Similarity	0.8525	NPC267885
Intermediate Similarity	0.847	NPC203468
Intermediate Similarity	0.847	NPC149155
Intermediate Similarity	0.847	NPC110500
Intermediate Similarity	0.8466	NPC321708
Intermediate Similarity	0.8457	NPC235684
Intermediate Similarity	0.8432	NPC126709
Intermediate Similarity	0.8432	NPC248041
Intermediate Similarity	0.8418	NPC476874
Intermediate Similarity	0.8378	NPC14113
Intermediate Similarity	0.8378	NPC145885
Intermediate Similarity	0.8378	NPC84827
Intermediate Similarity	0.8374	NPC36405
Intermediate Similarity	0.8333	NPC283219
Intermediate Similarity	0.8317	NPC118940
Intermediate Similarity	0.8259	NPC478158
Intermediate Similarity	0.8251	NPC78020
Intermediate Similarity	0.8235	NPC213468
Intermediate Similarity	0.8235	NPC478157
Intermediate Similarity	0.8214	NPC67288
Intermediate Similarity	0.8148	NPC71037
Intermediate Similarity	0.8141	NPC193761
Intermediate Similarity	0.8131	NPC315491
Intermediate Similarity	0.8131	NPC45459
Intermediate Similarity	0.8128	NPC123839
Intermediate Similarity	0.8093	NPC138370
Intermediate Similarity	0.8085	NPC111275
Intermediate Similarity	0.8073	NPC315555
Intermediate Similarity	0.8073	NPC160381
Intermediate Similarity	0.8057	NPC125597
Intermediate Similarity	0.8049	NPC207020
Intermediate Similarity	0.8041	NPC83111
Intermediate Similarity	0.803	NPC266249
Intermediate Similarity	0.8019	NPC319232
Intermediate Similarity	0.8019	NPC24370
Intermediate Similarity	0.8	NPC469896
Intermediate Similarity	0.8	NPC82370
Intermediate Similarity	0.7959	NPC55493
Intermediate Similarity	0.7957	NPC63751
Intermediate Similarity	0.7947	NPC55772
Intermediate Similarity	0.7943	NPC281049
Intermediate Similarity	0.7934	NPC472762
Intermediate Similarity	0.7917	NPC469358
Intermediate Similarity	0.7915	NPC473317
Intermediate Similarity	0.7903	NPC474561
Intermediate Similarity	0.7903	NPC49954
Intermediate Similarity	0.7897	NPC192712
Intermediate Similarity	0.7892	NPC194640
Intermediate Similarity	0.7889	NPC262898
Intermediate Similarity	0.788	NPC323752
Intermediate Similarity	0.7876	NPC284678
Intermediate Similarity	0.787	NPC315062
Intermediate Similarity	0.787	NPC267853
Intermediate Similarity	0.7861	NPC214428
Intermediate Similarity	0.7854	NPC15801
Intermediate Similarity	0.7853	NPC219336
Intermediate Similarity	0.7839	NPC179701
Intermediate Similarity	0.7838	NPC282231
Intermediate Similarity	0.7837	NPC229348
Intermediate Similarity	0.7837	NPC54744
Intermediate Similarity	0.7834	NPC244897
Intermediate Similarity	0.7811	NPC241024
Intermediate Similarity	0.7807	NPC160105
Intermediate Similarity	0.7807	NPC54988
Intermediate Similarity	0.7801	NPC183662
Intermediate Similarity	0.7801	NPC15573
Intermediate Similarity	0.7801	NPC217372
Intermediate Similarity	0.78	NPC227582
Intermediate Similarity	0.7799	NPC313640
Intermediate Similarity	0.7799	NPC477979
Intermediate Similarity	0.7796	NPC311276
Intermediate Similarity	0.7795	NPC62749
Intermediate Similarity	0.7795	NPC94752
Intermediate Similarity	0.7784	NPC228835
Intermediate Similarity	0.7784	NPC279918
Intermediate Similarity	0.7772	NPC213308
Intermediate Similarity	0.7766	NPC329858
Intermediate Similarity	0.7763	NPC316411
Intermediate Similarity	0.7761	NPC131887
Intermediate Similarity	0.7755	NPC278434
Intermediate Similarity	0.7755	NPC17059
Intermediate Similarity	0.7746	NPC60621
Intermediate Similarity	0.7744	NPC280290
Intermediate Similarity	0.7739	NPC307963
Intermediate Similarity	0.7723	NPC74413
Intermediate Similarity	0.7721	NPC235885
Intermediate Similarity	0.7718	NPC88008
Intermediate Similarity	0.7718	NPC54420
Intermediate Similarity	0.7716	NPC102338
Intermediate Similarity	0.7716	NPC63199
Intermediate Similarity	0.7716	NPC111602
Intermediate Similarity	0.7716	NPC196251
Intermediate Similarity	0.7711	NPC156704
Intermediate Similarity	0.7708	NPC59269
Intermediate Similarity	0.7707	NPC473376
Intermediate Similarity	0.7703	NPC75634
Intermediate Similarity	0.7701	NPC102423
Intermediate Similarity	0.7692	NPC165495
Intermediate Similarity	0.7688	NPC131718
Intermediate Similarity	0.7685	NPC252338
Intermediate Similarity	0.7677	NPC314333
Intermediate Similarity	0.7676	NPC469762
Intermediate Similarity	0.7672	NPC201700
Intermediate Similarity	0.7668	NPC11126
Intermediate Similarity	0.7664	NPC2395
Intermediate Similarity	0.7662	NPC245916
Intermediate Similarity	0.765	NPC88315
Intermediate Similarity	0.7647	NPC300183
Intermediate Similarity	0.7644	NPC162860
Intermediate Similarity	0.7644	NPC314603
Intermediate Similarity	0.7644	NPC313791
Intermediate Similarity	0.7642	NPC312645
Intermediate Similarity	0.7634	NPC230869
Intermediate Similarity	0.7633	NPC323927
Intermediate Similarity	0.7626	NPC213629
Intermediate Similarity	0.7626	NPC175474
Intermediate Similarity	0.7622	NPC469785
Intermediate Similarity	0.7613	NPC104712
Intermediate Similarity	0.7612	NPC19692
Intermediate Similarity	0.7612	NPC220151
Intermediate Similarity	0.761	NPC260900
Intermediate Similarity	0.761	NPC474116
Intermediate Similarity	0.7609	NPC73952
Intermediate Similarity	0.7609	NPC469765
Intermediate Similarity	0.7609	NPC469760
Intermediate Similarity	0.7609	NPC469763
Intermediate Similarity	0.7609	NPC25008
Intermediate Similarity	0.7609	NPC259644
Intermediate Similarity	0.7609	NPC469786
Intermediate Similarity	0.76	NPC99666
Intermediate Similarity	0.7593	NPC229893
Intermediate Similarity	0.759	NPC233936
Intermediate Similarity	0.7588	NPC95783
Intermediate Similarity	0.7588	NPC76748
Intermediate Similarity	0.7586	NPC306376
Intermediate Similarity	0.7585	NPC82053
Intermediate Similarity	0.7585	NPC277350
Intermediate Similarity	0.7576	NPC317030
Intermediate Similarity	0.7574	NPC251090
Intermediate Similarity	0.7573	NPC476098
Intermediate Similarity	0.7573	NPC98715
Intermediate Similarity	0.757	NPC74360
Intermediate Similarity	0.7568	NPC211572
Intermediate Similarity	0.7568	NPC70922
Intermediate Similarity	0.7568	NPC80597
Intermediate Similarity	0.7568	NPC75540
Intermediate Similarity	0.7568	NPC212376
Intermediate Similarity	0.7563	NPC473189
Intermediate Similarity	0.7563	NPC282103
Intermediate Similarity	0.7559	NPC472285
Intermediate Similarity	0.7551	NPC163055
Intermediate Similarity	0.7551	NPC48938
Intermediate Similarity	0.755	NPC92111
Intermediate Similarity	0.7549	NPC293917
Intermediate Similarity	0.7547	NPC474412
Intermediate Similarity	0.7538	NPC296527
Intermediate Similarity	0.7537	NPC272483
Intermediate Similarity	0.7536	NPC132539
Intermediate Similarity	0.7536	NPC318299
Intermediate Similarity	0.7526	NPC248454
Intermediate Similarity	0.7526	NPC151939
Intermediate Similarity	0.7525	NPC474707
Intermediate Similarity	0.7524	NPC162730
Intermediate Similarity	0.7524	NPC57398
Intermediate Similarity	0.7524	NPC476073
Intermediate Similarity	0.7513	NPC469938
Intermediate Similarity	0.7512	NPC79129
Intermediate Similarity	0.7512	NPC39679
Intermediate Similarity	0.7512	NPC258062
Intermediate Similarity	0.7512	NPC249150
Intermediate Similarity	0.7512	NPC49196
Intermediate Similarity	0.7512	NPC313985
Intermediate Similarity	0.7512	NPC127677
Intermediate Similarity	0.7512	NPC470497
Intermediate Similarity	0.7512	NPC81654
Intermediate Similarity	0.7512	NPC195461
Intermediate Similarity	0.7512	NPC74969
Intermediate Similarity	0.75	NPC470499
Intermediate Similarity	0.75	NPC105818
Intermediate Similarity	0.75	NPC317752
Intermediate Similarity	0.75	NPC89508
Intermediate Similarity	0.75	NPC154339
Intermediate Similarity	0.75	NPC24678
Intermediate Similarity	0.75	NPC234078
Intermediate Similarity	0.75	NPC221100
Intermediate Similarity	0.75	NPC171317
Intermediate Similarity	0.7488	NPC11445
Intermediate Similarity	0.7487	NPC204565
Intermediate Similarity	0.7477	NPC476818
Intermediate Similarity	0.7476	NPC271862
Intermediate Similarity	0.7475	NPC15102
Intermediate Similarity	0.7475	NPC267343
Intermediate Similarity	0.7475	NPC314002
Intermediate Similarity	0.7466	NPC260434
Intermediate Similarity	0.7464	NPC225821
Intermediate Similarity	0.7464	NPC46225
Intermediate Similarity	0.7463	NPC103361
Intermediate Similarity	0.7461	NPC34508
Intermediate Similarity	0.7453	NPC475778
Intermediate Similarity	0.7452	NPC327592

Drug Structure

NPD4862 OpenBabel08211706322D 35 37 0 0 1 0 0 0 0 0999 V2000 -1.2361 -5.4223 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 2.6831 -0.3090 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 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8907 -2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2509 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5380 -2.1224 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 -3.6036 -1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 -4.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 -1.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8689 -2.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2290 -1.1713 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 -1.2872 -2.7770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9563 -2.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1779 -3.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8981 -0.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9210 -4.4857 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1290 -3.5075 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5088 -4.5597 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1060 0.5500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1550 0.2410 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8763 -0.6361 0.0000 F 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 -1.5962 -3.7281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 -4.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 -1.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 -2.2418 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 0.7202 -5.0064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 13 2 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 16 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 30 2 3 0 0 0 12 31 1 0 0 0 0 14 17 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 18 29 1 0 0 0 0 19 8 1 6 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 32 2 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 29 34 1 0 0 0 0 31 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003719
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	132837
ChEBI
CAS Number

Drug Properties

Molecular Weight	472.12
ALogP	1.5299
MLogP	2.67
XLogP	6.486
HDA	5
HBD	2
Rotatable Bonds	17
TPSA	74.68
RO5 Violation	1