NPASS drugs

Drug Information

Drug ID:	NPD3892
Drug Name:	KN-38-7271
Molecular Formula:	C20H21F3O5S
Canonical SMILES:	OC[C@@H]1Cc2c(C1)c(ccc2)Oc1cccc(c1)OS(=O)(=O)CCCC(F)(F)F
Standard InCHI:	InChI=1S/C20H21F3O5S/c21-20(22,23)8-3-9-29(25,26)28-17-6-2-5-16(12-17)27-19-7-1-4-15-10-14(13-24)11-18(15)19/h1-2,4-7,12,14,24H,3,8-11,13H2/t14-/m1/s1
Standard InCHIKey:	XJURALZPEJKKOV-CQSZACIVSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3892

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	285
0.1-0.2	1371
0.2-0.3	2784
0.3-0.4	9041
0.4-0.5	4732
0.5-0.6	5040
0.6-0.7	6603
0.7-0.8	1033
0.8-0.85	1
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	0.8082	NPC94994
Intermediate Similarity	0.7945	NPC15109
Intermediate Similarity	0.7945	NPC11727
Intermediate Similarity	0.7877	NPC473107
Intermediate Similarity	0.7852	NPC182509
Intermediate Similarity	0.7852	NPC213607
Intermediate Similarity	0.7852	NPC174787
Intermediate Similarity	0.7817	NPC26879
Intermediate Similarity	0.7817	NPC50315
Intermediate Similarity	0.7817	NPC283049
Intermediate Similarity	0.7817	NPC230479
Intermediate Similarity	0.7815	NPC135767
Intermediate Similarity	0.7815	NPC274721
Intermediate Similarity	0.7815	NPC155392
Intermediate Similarity	0.7808	NPC469610
Intermediate Similarity	0.7793	NPC8899
Intermediate Similarity	0.7793	NPC472590
Intermediate Similarity	0.7786	NPC77789
Intermediate Similarity	0.7786	NPC18128
Intermediate Similarity	0.7778	NPC87794
Intermediate Similarity	0.7778	NPC211758
Intermediate Similarity	0.7778	NPC472797
Intermediate Similarity	0.777	NPC102639
Intermediate Similarity	0.7763	NPC44530
Intermediate Similarity	0.7763	NPC317237
Intermediate Similarity	0.7763	NPC277951
Intermediate Similarity	0.7746	NPC113495
Intermediate Similarity	0.774	NPC469611
Intermediate Similarity	0.7737	NPC69261
Intermediate Similarity	0.7737	NPC33270
Intermediate Similarity	0.7718	NPC477938
Intermediate Similarity	0.7714	NPC193364
Intermediate Similarity	0.7714	NPC54972
Intermediate Similarity	0.7708	NPC39064
Intermediate Similarity	0.7708	NPC53986
Intermediate Similarity	0.7708	NPC47283
Intermediate Similarity	0.7708	NPC38664
Intermediate Similarity	0.7703	NPC125579
Intermediate Similarity	0.7692	NPC471215
Intermediate Similarity	0.7692	NPC262573
Intermediate Similarity	0.7676	NPC256015
Intermediate Similarity	0.7676	NPC294156
Intermediate Similarity	0.7671	NPC118114
Intermediate Similarity	0.7671	NPC238168
Intermediate Similarity	0.7671	NPC280653
Intermediate Similarity	0.7671	NPC207892
Intermediate Similarity	0.7671	NPC236014
Intermediate Similarity	0.7671	NPC228369
Intermediate Similarity	0.7671	NPC129106
Intermediate Similarity	0.7671	NPC164574
Intermediate Similarity	0.7671	NPC300875
Intermediate Similarity	0.7671	NPC129784
Intermediate Similarity	0.7671	NPC12875
Intermediate Similarity	0.7671	NPC268917
Intermediate Similarity	0.7671	NPC237424
Intermediate Similarity	0.7671	NPC206224
Intermediate Similarity	0.7671	NPC196765
Intermediate Similarity	0.7671	NPC17343
Intermediate Similarity	0.7671	NPC150011
Intermediate Similarity	0.7671	NPC476166
Intermediate Similarity	0.7664	NPC150624
Intermediate Similarity	0.766	NPC188997
Intermediate Similarity	0.766	NPC74137
Intermediate Similarity	0.7655	NPC93962
Intermediate Similarity	0.7655	NPC471518
Intermediate Similarity	0.7655	NPC96719
Intermediate Similarity	0.7655	NPC471519
Intermediate Similarity	0.7655	NPC16577
Intermediate Similarity	0.7655	NPC222108
Intermediate Similarity	0.7651	NPC126101
Intermediate Similarity	0.7651	NPC327735
Intermediate Similarity	0.7651	NPC234952
Intermediate Similarity	0.7651	NPC141717
Intermediate Similarity	0.7639	NPC473221
Intermediate Similarity	0.7632	NPC470937
Intermediate Similarity	0.7628	NPC107862
Intermediate Similarity	0.7628	NPC122980
Intermediate Similarity	0.7628	NPC180605
Intermediate Similarity	0.7628	NPC148516
Intermediate Similarity	0.7628	NPC177172
Intermediate Similarity	0.7626	NPC184302
Intermediate Similarity	0.7622	NPC131397
Intermediate Similarity	0.7622	NPC105031
Intermediate Similarity	0.7622	NPC476254
Intermediate Similarity	0.7619	NPC13005
Intermediate Similarity	0.7609	NPC15860
Intermediate Similarity	0.7609	NPC127894
Intermediate Similarity	0.7609	NPC221549
Intermediate Similarity	0.7609	NPC219070
Intermediate Similarity	0.7609	NPC470759
Intermediate Similarity	0.7609	NPC50521
Intermediate Similarity	0.7609	NPC244816
Intermediate Similarity	0.7606	NPC38761
Intermediate Similarity	0.7606	NPC76465
Intermediate Similarity	0.7606	NPC261992
Intermediate Similarity	0.7603	NPC470225
Intermediate Similarity	0.7603	NPC27187
Intermediate Similarity	0.7591	NPC808
Intermediate Similarity	0.7591	NPC53906
Intermediate Similarity	0.7589	NPC476633
Intermediate Similarity	0.7589	NPC212965
Intermediate Similarity	0.7586	NPC211179
Intermediate Similarity	0.7586	NPC274717
Intermediate Similarity	0.7586	NPC38604
Intermediate Similarity	0.7582	NPC173203
Intermediate Similarity	0.7582	NPC163508
Intermediate Similarity	0.7582	NPC184607
Intermediate Similarity	0.758	NPC218801
Intermediate Similarity	0.7569	NPC276212
Intermediate Similarity	0.7569	NPC170485
Intermediate Similarity	0.7569	NPC82299
Intermediate Similarity	0.7568	NPC263064
Intermediate Similarity	0.7568	NPC475840
Intermediate Similarity	0.7566	NPC263261
Intermediate Similarity	0.7566	NPC87725
Intermediate Similarity	0.7554	NPC190514
Intermediate Similarity	0.7551	NPC164804
Intermediate Similarity	0.7551	NPC211413
Intermediate Similarity	0.7551	NPC244888
Intermediate Similarity	0.7551	NPC293203
Intermediate Similarity	0.7551	NPC473309
Intermediate Similarity	0.7551	NPC162801
Intermediate Similarity	0.7551	NPC271945
Intermediate Similarity	0.7551	NPC181497
Intermediate Similarity	0.7551	NPC118683
Intermediate Similarity	0.7551	NPC68205
Intermediate Similarity	0.755	NPC471388
Intermediate Similarity	0.755	NPC32630
Intermediate Similarity	0.7536	NPC114064
Intermediate Similarity	0.7535	NPC36016
Intermediate Similarity	0.7535	NPC100099
Intermediate Similarity	0.7535	NPC120638
Intermediate Similarity	0.7534	NPC472795
Intermediate Similarity	0.7534	NPC472796
Intermediate Similarity	0.7533	NPC270456
Intermediate Similarity	0.7533	NPC173660
Intermediate Similarity	0.7533	NPC472800
Intermediate Similarity	0.7533	NPC248727
Intermediate Similarity	0.7533	NPC162659
Intermediate Similarity	0.7533	NPC265433
Intermediate Similarity	0.7532	NPC233886
Intermediate Similarity	0.7532	NPC105073
Intermediate Similarity	0.7532	NPC304894
Intermediate Similarity	0.7532	NPC15659
Intermediate Similarity	0.7532	NPC224528
Intermediate Similarity	0.7532	NPC157081
Intermediate Similarity	0.7518	NPC218753
Intermediate Similarity	0.7518	NPC276737
Intermediate Similarity	0.7518	NPC22610
Intermediate Similarity	0.7517	NPC242032
Intermediate Similarity	0.7517	NPC46978
Intermediate Similarity	0.7517	NPC474119
Intermediate Similarity	0.7517	NPC115335
Intermediate Similarity	0.7517	NPC223008
Intermediate Similarity	0.7517	NPC317380
Intermediate Similarity	0.7517	NPC198154
Intermediate Similarity	0.7517	NPC225696
Intermediate Similarity	0.7517	NPC296915
Intermediate Similarity	0.7517	NPC97834
Intermediate Similarity	0.75	NPC109240
Intermediate Similarity	0.75	NPC27495
Intermediate Similarity	0.75	NPC285040
Intermediate Similarity	0.75	NPC309124
Intermediate Similarity	0.75	NPC102540
Intermediate Similarity	0.75	NPC254759
Intermediate Similarity	0.75	NPC59561
Intermediate Similarity	0.75	NPC472798
Intermediate Similarity	0.75	NPC184797
Intermediate Similarity	0.75	NPC188022
Intermediate Similarity	0.75	NPC81641
Intermediate Similarity	0.75	NPC160283
Intermediate Similarity	0.75	NPC295259
Intermediate Similarity	0.75	NPC17809
Intermediate Similarity	0.75	NPC103420
Intermediate Similarity	0.75	NPC172253
Intermediate Similarity	0.75	NPC230219
Intermediate Similarity	0.7484	NPC473018
Intermediate Similarity	0.7484	NPC120633
Intermediate Similarity	0.7484	NPC149633
Intermediate Similarity	0.7483	NPC131198
Intermediate Similarity	0.7483	NPC254000
Intermediate Similarity	0.7483	NPC474160
Intermediate Similarity	0.7483	NPC126836
Intermediate Similarity	0.7483	NPC96940
Intermediate Similarity	0.7482	NPC474933
Intermediate Similarity	0.7481	NPC2682
Intermediate Similarity	0.7468	NPC477616
Intermediate Similarity	0.7467	NPC164787
Intermediate Similarity	0.7467	NPC61946
Intermediate Similarity	0.7467	NPC134968
Intermediate Similarity	0.7467	NPC195022
Intermediate Similarity	0.7466	NPC148366
Intermediate Similarity	0.7466	NPC311293
Intermediate Similarity	0.7464	NPC167934
Intermediate Similarity	0.7452	NPC329836
Intermediate Similarity	0.7451	NPC178054
Intermediate Similarity	0.7451	NPC471389
Intermediate Similarity	0.7451	NPC311530
Intermediate Similarity	0.7451	NPC265075
Intermediate Similarity	0.745	NPC26394

Drug Structure

NPD3892 OpenBabel08211704332D 30 32 0 0 1 0 0 0 0 0999 V2000 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 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 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 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 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8309 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0513 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 -1.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 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 -3.5981 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 0.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 -1.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3192 -1.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 2 0 0 0 0 7 19 2 0 0 0 0 8 20 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 24 1 0 0 0 0 14 13 1 1 0 0 0 15 18 2 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 24 30 1 0 0 0 0 25 29 2 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015572
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	430.11
ALogP	-0.1256
MLogP	2.67
XLogP	5.045
HDA	3
HBD	1
Rotatable Bonds	13
TPSA	81.21
RO5 Violation	1