NPASS drugs

Drug Information

Drug ID:	NPD1558
Drug Name:	MUT-056399
Molecular Formula:	C15H13F2NO3
Canonical SMILES:	CCc1cc(O)c(cc1F)Oc1ccc(cc1F)C(=N)O
Standard InCHI:	InChI=1S/C15H13F2NO3/c1-2-8-6-12(19)14(7-10(8)16)21-13-4-3-9(15(18)20)5-11(13)17/h3-7,19H,2H2,1H3,(H2,18,20)
Standard InCHIKey:	QUHARGDBJJUOEB-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1558

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	159
0.1-0.2	1342
0.2-0.3	4554
0.3-0.4	9161
0.4-0.5	2826
0.5-0.6	5144
0.6-0.7	6143
0.7-0.8	1482
0.8-0.85	78
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	0.874	NPC183262
Intermediate Similarity	0.8425	NPC86947
Intermediate Similarity	0.8409	NPC194519
Intermediate Similarity	0.8346	NPC178284
Intermediate Similarity	0.8346	NPC58607
Intermediate Similarity	0.8346	NPC191037
Intermediate Similarity	0.8333	NPC122792
Intermediate Similarity	0.8333	NPC228972
Intermediate Similarity	0.8284	NPC41706
Intermediate Similarity	0.8284	NPC210355
Intermediate Similarity	0.8284	NPC183181
Intermediate Similarity	0.8284	NPC118787
Intermediate Similarity	0.8284	NPC163332
Intermediate Similarity	0.8284	NPC292056
Intermediate Similarity	0.8284	NPC319625
Intermediate Similarity	0.8284	NPC111247
Intermediate Similarity	0.8284	NPC147821
Intermediate Similarity	0.8244	NPC145780
Intermediate Similarity	0.8203	NPC221049
Intermediate Similarity	0.8195	NPC94276
Intermediate Similarity	0.8195	NPC109822
Intermediate Similarity	0.8195	NPC293701
Intermediate Similarity	0.8195	NPC114901
Intermediate Similarity	0.8195	NPC48990
Intermediate Similarity	0.8182	NPC71090
Intermediate Similarity	0.8162	NPC5851
Intermediate Similarity	0.8162	NPC86030
Intermediate Similarity	0.8148	NPC470699
Intermediate Similarity	0.814	NPC293619
Intermediate Similarity	0.812	NPC471693
Intermediate Similarity	0.8106	NPC127389
Intermediate Similarity	0.8106	NPC290451
Intermediate Similarity	0.8102	NPC472338
Intermediate Similarity	0.8102	NPC114102
Intermediate Similarity	0.8095	NPC156840
Intermediate Similarity	0.8095	NPC257124
Intermediate Similarity	0.8095	NPC8547
Intermediate Similarity	0.8095	NPC173746
Intermediate Similarity	0.8088	NPC72529
Intermediate Similarity	0.8088	NPC155838
Intermediate Similarity	0.8085	NPC299583
Intermediate Similarity	0.8077	NPC470626
Intermediate Similarity	0.8077	NPC255675
Intermediate Similarity	0.8074	NPC181361
Intermediate Similarity	0.806	NPC5796
Intermediate Similarity	0.806	NPC206487
Intermediate Similarity	0.8045	NPC41562
Intermediate Similarity	0.8043	NPC472597
Intermediate Similarity	0.8043	NPC214869
Intermediate Similarity	0.8029	NPC195749
Intermediate Similarity	0.8029	NPC35961
Intermediate Similarity	0.8029	NPC52029
Intermediate Similarity	0.8015	NPC186898
Intermediate Similarity	0.8015	NPC310338
Intermediate Similarity	0.8015	NPC320987
Intermediate Similarity	0.8015	NPC281298
Intermediate Similarity	0.8015	NPC181969
Intermediate Similarity	0.8015	NPC20674
Intermediate Similarity	0.8014	NPC204848
Intermediate Similarity	0.8014	NPC312770
Intermediate Similarity	0.8014	NPC14600
Intermediate Similarity	0.8014	NPC41473
Intermediate Similarity	0.8014	NPC160607
Intermediate Similarity	0.8	NPC234400
Intermediate Similarity	0.8	NPC203133
Intermediate Similarity	0.8	NPC116907
Intermediate Similarity	0.8	NPC208950
Intermediate Similarity	0.8	NPC148627
Intermediate Similarity	0.8	NPC193544
Intermediate Similarity	0.8	NPC117214
Intermediate Similarity	0.8	NPC221077
Intermediate Similarity	0.8	NPC233410
Intermediate Similarity	0.8	NPC17943
Intermediate Similarity	0.8	NPC60885
Intermediate Similarity	0.8	NPC472093
Intermediate Similarity	0.8	NPC251855
Intermediate Similarity	0.8	NPC57490
Intermediate Similarity	0.8	NPC298757
Intermediate Similarity	0.8	NPC475169
Intermediate Similarity	0.7986	NPC7903
Intermediate Similarity	0.7986	NPC160991
Intermediate Similarity	0.7986	NPC86655
Intermediate Similarity	0.7986	NPC35932
Intermediate Similarity	0.7986	NPC16208
Intermediate Similarity	0.7986	NPC184447
Intermediate Similarity	0.7986	NPC202762
Intermediate Similarity	0.7985	NPC197757
Intermediate Similarity	0.7985	NPC228922
Intermediate Similarity	0.7985	NPC140359
Intermediate Similarity	0.7985	NPC13020
Intermediate Similarity	0.7971	NPC91291
Intermediate Similarity	0.797	NPC470804
Intermediate Similarity	0.7959	NPC470935
Intermediate Similarity	0.7959	NPC471032
Intermediate Similarity	0.7958	NPC296898
Intermediate Similarity	0.7956	NPC129570
Intermediate Similarity	0.7956	NPC474178
Intermediate Similarity	0.7956	NPC184733
Intermediate Similarity	0.7956	NPC128208
Intermediate Similarity	0.7956	NPC245826
Intermediate Similarity	0.7956	NPC45774
Intermediate Similarity	0.7956	NPC226331
Intermediate Similarity	0.7956	NPC282703
Intermediate Similarity	0.7956	NPC11258
Intermediate Similarity	0.7956	NPC252307
Intermediate Similarity	0.7956	NPC21867
Intermediate Similarity	0.7956	NPC46274
Intermediate Similarity	0.7955	NPC165133
Intermediate Similarity	0.7955	NPC117780
Intermediate Similarity	0.7955	NPC242885
Intermediate Similarity	0.7955	NPC35071
Intermediate Similarity	0.7955	NPC61516
Intermediate Similarity	0.7955	NPC10932
Intermediate Similarity	0.7955	NPC232084
Intermediate Similarity	0.7955	NPC247364
Intermediate Similarity	0.7955	NPC232316
Intermediate Similarity	0.7955	NPC227217
Intermediate Similarity	0.7955	NPC177475
Intermediate Similarity	0.7955	NPC56214
Intermediate Similarity	0.7955	NPC148615
Intermediate Similarity	0.7955	NPC95614
Intermediate Similarity	0.7941	NPC103823
Intermediate Similarity	0.7941	NPC214406
Intermediate Similarity	0.7941	NPC223136
Intermediate Similarity	0.7941	NPC18924
Intermediate Similarity	0.7941	NPC17837
Intermediate Similarity	0.7941	NPC304630
Intermediate Similarity	0.7941	NPC28730
Intermediate Similarity	0.7941	NPC44748
Intermediate Similarity	0.7941	NPC78974
Intermediate Similarity	0.7937	NPC36108
Intermediate Similarity	0.7937	NPC233731
Intermediate Similarity	0.7937	NPC246358
Intermediate Similarity	0.7937	NPC7097
Intermediate Similarity	0.7937	NPC71266
Intermediate Similarity	0.7929	NPC475840
Intermediate Similarity	0.7929	NPC168059
Intermediate Similarity	0.7929	NPC229442
Intermediate Similarity	0.791	NPC262253
Intermediate Similarity	0.791	NPC209567
Intermediate Similarity	0.791	NPC71579
Intermediate Similarity	0.791	NPC473411
Intermediate Similarity	0.7899	NPC470258
Intermediate Similarity	0.7899	NPC190629
Intermediate Similarity	0.7899	NPC226788
Intermediate Similarity	0.7899	NPC222004
Intermediate Similarity	0.7899	NPC202582
Intermediate Similarity	0.7899	NPC3439
Intermediate Similarity	0.7899	NPC45824
Intermediate Similarity	0.7899	NPC218856
Intermediate Similarity	0.7899	NPC210623
Intermediate Similarity	0.7899	NPC285339
Intermediate Similarity	0.7899	NPC273295
Intermediate Similarity	0.7895	NPC207613
Intermediate Similarity	0.7891	NPC115144
Intermediate Similarity	0.7891	NPC277857
Intermediate Similarity	0.7887	NPC254610
Intermediate Similarity	0.7883	NPC169474
Intermediate Similarity	0.7883	NPC159968
Intermediate Similarity	0.7883	NPC246620
Intermediate Similarity	0.7883	NPC236791
Intermediate Similarity	0.7883	NPC124452
Intermediate Similarity	0.7883	NPC474119
Intermediate Similarity	0.7883	NPC165045
Intermediate Similarity	0.7883	NPC251571
Intermediate Similarity	0.7883	NPC82679
Intermediate Similarity	0.7883	NPC74817
Intermediate Similarity	0.7883	NPC21563
Intermediate Similarity	0.7883	NPC153990
Intermediate Similarity	0.7883	NPC282000
Intermediate Similarity	0.7883	NPC127587
Intermediate Similarity	0.7883	NPC266555
Intermediate Similarity	0.7883	NPC118533
Intermediate Similarity	0.7883	NPC324112
Intermediate Similarity	0.7883	NPC5428
Intermediate Similarity	0.7883	NPC293054
Intermediate Similarity	0.7883	NPC106511
Intermediate Similarity	0.7883	NPC5447
Intermediate Similarity	0.7883	NPC250432
Intermediate Similarity	0.7879	NPC226629
Intermediate Similarity	0.7872	NPC310854
Intermediate Similarity	0.7872	NPC237594
Intermediate Similarity	0.7872	NPC106215
Intermediate Similarity	0.7872	NPC187616
Intermediate Similarity	0.7872	NPC317380
Intermediate Similarity	0.7872	NPC476387
Intermediate Similarity	0.7872	NPC119060
Intermediate Similarity	0.7872	NPC170694
Intermediate Similarity	0.7872	NPC193026
Intermediate Similarity	0.7872	NPC49603
Intermediate Similarity	0.7872	NPC249791
Intermediate Similarity	0.7872	NPC478085
Intermediate Similarity	0.7868	NPC299584
Intermediate Similarity	0.7868	NPC3221
Intermediate Similarity	0.7868	NPC265483
Intermediate Similarity	0.7868	NPC87113
Intermediate Similarity	0.7868	NPC82483
Intermediate Similarity	0.7863	NPC259638
Intermediate Similarity	0.7857	NPC127624
Intermediate Similarity	0.7857	NPC474134

Drug Structure

NPD1558 OpenBabel08211701082D 24 25 0 0 0 0 0 0 0 0999 V2000 -2.5981 2.5000 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 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 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 -0.0000 1.0000 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 3.4641 1.0000 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 1.7321 1.0000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 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 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 13 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006241
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	293.09
ALogP	0.5703
MLogP	2.45
XLogP	3.963
HDA	2
HBD	3
Rotatable Bonds	9
TPSA	73.54
RO5 Violation	0