NPASS drugs

Drug Information

Drug ID:	NPD5134
Drug Name:
Molecular Formula:	C22H27F3O4S
Canonical SMILES:	FCSC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1(C2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F
Standard InCHI:	InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14?,16+,17+,19+,20+,21+,22+/m1/s1
Standard InCHIKey:	MGNNYOODZCAHBA-AZYZPMHWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5134

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	141
0.1-0.2	887
0.2-0.3	3796
0.3-0.4	9208
0.4-0.5	7899
0.5-0.6	4881
0.6-0.7	3399
0.7-0.8	662
0.8-0.85	13
0.85-0.9	4
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	0.8922	NPC144956
High Similarity	0.8725	NPC18509
High Similarity	0.8611	NPC2766
High Similarity	0.8532	NPC235077
Intermediate Similarity	0.8426	NPC44063
Intermediate Similarity	0.8416	NPC168027
Intermediate Similarity	0.8416	NPC185936
Intermediate Similarity	0.8148	NPC311612
Intermediate Similarity	0.8119	NPC328539
Intermediate Similarity	0.8108	NPC214644
Intermediate Similarity	0.8095	NPC192428
Intermediate Similarity	0.8091	NPC185
Intermediate Similarity	0.8077	NPC111015
Intermediate Similarity	0.8056	NPC87351
Intermediate Similarity	0.8039	NPC310010
Intermediate Similarity	0.8039	NPC326627
Intermediate Similarity	0.8037	NPC15390
Intermediate Similarity	0.7981	NPC475255
Intermediate Similarity	0.7944	NPC114274
Intermediate Similarity	0.7925	NPC49371
Intermediate Similarity	0.7925	NPC249954
Intermediate Similarity	0.7921	NPC327115
Intermediate Similarity	0.7909	NPC137657
Intermediate Similarity	0.7909	NPC235889
Intermediate Similarity	0.7905	NPC245972
Intermediate Similarity	0.7905	NPC196485
Intermediate Similarity	0.7899	NPC313528
Intermediate Similarity	0.7895	NPC71348
Intermediate Similarity	0.789	NPC477915
Intermediate Similarity	0.789	NPC473424
Intermediate Similarity	0.7885	NPC272746
Intermediate Similarity	0.787	NPC474720
Intermediate Similarity	0.787	NPC154072
Intermediate Similarity	0.7864	NPC86319
Intermediate Similarity	0.7864	NPC474245
Intermediate Similarity	0.7864	NPC477943
Intermediate Similarity	0.7864	NPC275740
Intermediate Similarity	0.7864	NPC76879
Intermediate Similarity	0.785	NPC190554
Intermediate Similarity	0.7838	NPC260268
Intermediate Similarity	0.7838	NPC214264
Intermediate Similarity	0.7838	NPC257353
Intermediate Similarity	0.7838	NPC171137
Intermediate Similarity	0.7838	NPC476027
Intermediate Similarity	0.7838	NPC319077
Intermediate Similarity	0.7838	NPC296945
Intermediate Similarity	0.7838	NPC48733
Intermediate Similarity	0.7838	NPC181265
Intermediate Similarity	0.7838	NPC85829
Intermediate Similarity	0.7838	NPC202167
Intermediate Similarity	0.7838	NPC150531
Intermediate Similarity	0.7838	NPC97202
Intermediate Similarity	0.7838	NPC50692
Intermediate Similarity	0.7838	NPC302607
Intermediate Similarity	0.7838	NPC49958
Intermediate Similarity	0.7838	NPC152695
Intermediate Similarity	0.783	NPC259286
Intermediate Similarity	0.7818	NPC111323
Intermediate Similarity	0.7818	NPC191892
Intermediate Similarity	0.781	NPC233118
Intermediate Similarity	0.781	NPC474807
Intermediate Similarity	0.7778	NPC147954
Intermediate Similarity	0.7768	NPC475060
Intermediate Similarity	0.7768	NPC220229
Intermediate Similarity	0.7768	NPC83744
Intermediate Similarity	0.7767	NPC143767
Intermediate Similarity	0.7767	NPC131470
Intermediate Similarity	0.7757	NPC96859
Intermediate Similarity	0.7757	NPC477853
Intermediate Similarity	0.7757	NPC328162
Intermediate Similarity	0.7757	NPC305483
Intermediate Similarity	0.7748	NPC209502
Intermediate Similarity	0.7748	NPC204833
Intermediate Similarity	0.7745	NPC20688
Intermediate Similarity	0.7736	NPC8993
Intermediate Similarity	0.7723	NPC329043
Intermediate Similarity	0.7723	NPC237712
Intermediate Similarity	0.7723	NPC58841
Intermediate Similarity	0.7723	NPC161423
Intermediate Similarity	0.7723	NPC227064
Intermediate Similarity	0.7723	NPC321187
Intermediate Similarity	0.7723	NPC144258
Intermediate Similarity	0.7719	NPC197428
Intermediate Similarity	0.7714	NPC475806
Intermediate Similarity	0.7714	NPC99380
Intermediate Similarity	0.7699	NPC217201
Intermediate Similarity	0.7699	NPC329417
Intermediate Similarity	0.7692	NPC31985
Intermediate Similarity	0.7692	NPC270958
Intermediate Similarity	0.7692	NPC1015
Intermediate Similarity	0.7692	NPC119416
Intermediate Similarity	0.7685	NPC108078
Intermediate Similarity	0.7679	NPC149047
Intermediate Similarity	0.7672	NPC73300
Intermediate Similarity	0.7672	NPC108721
Intermediate Similarity	0.767	NPC475740
Intermediate Similarity	0.767	NPC58063
Intermediate Similarity	0.7664	NPC472824
Intermediate Similarity	0.7664	NPC473170
Intermediate Similarity	0.7664	NPC474602
Intermediate Similarity	0.7664	NPC472485
Intermediate Similarity	0.7664	NPC280725
Intermediate Similarity	0.7658	NPC249187
Intermediate Similarity	0.7658	NPC247957
Intermediate Similarity	0.7658	NPC117185
Intermediate Similarity	0.7647	NPC470574
Intermediate Similarity	0.7647	NPC36350
Intermediate Similarity	0.7642	NPC12722
Intermediate Similarity	0.7642	NPC470376
Intermediate Similarity	0.7642	NPC69454
Intermediate Similarity	0.7642	NPC470375
Intermediate Similarity	0.7636	NPC302537
Intermediate Similarity	0.7636	NPC163372
Intermediate Similarity	0.7632	NPC241927
Intermediate Similarity	0.7632	NPC11710
Intermediate Similarity	0.7632	NPC258543
Intermediate Similarity	0.7627	NPC471854
Intermediate Similarity	0.7619	NPC126993
Intermediate Similarity	0.7619	NPC85173
Intermediate Similarity	0.7619	NPC191684
Intermediate Similarity	0.7619	NPC129913
Intermediate Similarity	0.7619	NPC183283
Intermediate Similarity	0.7619	NPC171441
Intermediate Similarity	0.7619	NPC320026
Intermediate Similarity	0.7615	NPC477854
Intermediate Similarity	0.7611	NPC43285
Intermediate Similarity	0.7611	NPC165873
Intermediate Similarity	0.7611	NPC477916
Intermediate Similarity	0.7611	NPC58370
Intermediate Similarity	0.7611	NPC475294
Intermediate Similarity	0.7596	NPC158778
Intermediate Similarity	0.7596	NPC471722
Intermediate Similarity	0.7589	NPC29705
Intermediate Similarity	0.7586	NPC475524
Intermediate Similarity	0.7586	NPC100267
Intermediate Similarity	0.7573	NPC474778
Intermediate Similarity	0.7573	NPC72133
Intermediate Similarity	0.7573	NPC474732
Intermediate Similarity	0.7573	NPC474733
Intermediate Similarity	0.7573	NPC145879
Intermediate Similarity	0.7573	NPC51014
Intermediate Similarity	0.7573	NPC31564
Intermediate Similarity	0.757	NPC166906
Intermediate Similarity	0.757	NPC299100
Intermediate Similarity	0.757	NPC471207
Intermediate Similarity	0.7568	NPC22388
Intermediate Similarity	0.7568	NPC119601
Intermediate Similarity	0.7568	NPC308726
Intermediate Similarity	0.7563	NPC257457
Intermediate Similarity	0.7563	NPC311554
Intermediate Similarity	0.7563	NPC118638
Intermediate Similarity	0.7549	NPC82902
Intermediate Similarity	0.7549	NPC85774
Intermediate Similarity	0.7549	NPC214043
Intermediate Similarity	0.7547	NPC473998
Intermediate Similarity	0.7547	NPC63748
Intermediate Similarity	0.7547	NPC472978
Intermediate Similarity	0.7545	NPC83709
Intermediate Similarity	0.7545	NPC110149
Intermediate Similarity	0.7545	NPC112167
Intermediate Similarity	0.7544	NPC94529
Intermediate Similarity	0.7544	NPC177064
Intermediate Similarity	0.7544	NPC65941
Intermediate Similarity	0.7525	NPC193347
Intermediate Similarity	0.7524	NPC2983
Intermediate Similarity	0.7524	NPC473999
Intermediate Similarity	0.7524	NPC472973
Intermediate Similarity	0.7524	NPC186688
Intermediate Similarity	0.7524	NPC32830
Intermediate Similarity	0.7524	NPC309603
Intermediate Similarity	0.7523	NPC43747
Intermediate Similarity	0.7522	NPC60681
Intermediate Similarity	0.7521	NPC202889
Intermediate Similarity	0.7521	NPC194100
Intermediate Similarity	0.75	NPC317586
Intermediate Similarity	0.75	NPC214797
Intermediate Similarity	0.75	NPC470016
Intermediate Similarity	0.75	NPC472932
Intermediate Similarity	0.75	NPC43775
Intermediate Similarity	0.75	NPC141292
Intermediate Similarity	0.75	NPC93778
Intermediate Similarity	0.75	NPC231589
Intermediate Similarity	0.75	NPC470839
Intermediate Similarity	0.75	NPC180950
Intermediate Similarity	0.75	NPC271195
Intermediate Similarity	0.75	NPC317590
Intermediate Similarity	0.75	NPC207689
Intermediate Similarity	0.75	NPC118860
Intermediate Similarity	0.7478	NPC470257
Intermediate Similarity	0.7477	NPC476223
Intermediate Similarity	0.7477	NPC476240
Intermediate Similarity	0.7477	NPC134826
Intermediate Similarity	0.7477	NPC109414
Intermediate Similarity	0.7477	NPC224720
Intermediate Similarity	0.7477	NPC472930
Intermediate Similarity	0.7477	NPC81530
Intermediate Similarity	0.7476	NPC469948
Intermediate Similarity	0.7476	NPC474218
Intermediate Similarity	0.7476	NPC197823
Intermediate Similarity	0.7456	NPC472925

Drug Structure

NPD5134 OpenBabel08211706322D 32 35 0 0 1 0 0 0 0 0999 V2000 -1.7170 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 -0.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0616 -1.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8421 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 -3.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6882 -2.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5216 2.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 -0.4873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0618 -2.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 -1.4604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6879 -1.9473 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3756 -2.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5321 -3.4083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5312 -0.4864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 -1.9468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8438 -0.4868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5315 -1.4600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4038 2.8771 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 -4.4179 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3988 -0.9589 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9364 -3.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3742 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 1.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 0.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 1.6242 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3739 0.9743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -0.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 15 2 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 20 1 0 0 0 0 10 23 1 0 0 0 0 10 30 1 0 0 0 0 11 22 1 1 0 0 0 12 26 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 6 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 24 1 1 0 0 0 17 21 1 6 0 0 0 17 27 1 0 0 0 0 18 28 2 0 0 0 0 18 30 1 0 0 0 0 19 21 1 1 0 0 0 20 22 1 1 0 0 0 21 25 1 1 0 0 0 22 18 1 6 0 0 0 22 29 1 0 0 0 0 27 31 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000882
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	62924
ChEBI
CAS Number

Drug Properties

Molecular Weight	444.16
ALogP	1.0572
MLogP	3
XLogP	2.396
HDA	4
HBD	2
Rotatable Bonds	11
TPSA	99.9
RO5 Violation	0