NPASS drugs

Drug Information

Drug ID:	NPD3934
Drug Name:
Molecular Formula:	C20H22ClNO4S
Canonical SMILES:	[O-]C(=O)CCc1c(C)ccc2c1CC[C@H](C2)NS(=O)(=O)c1ccc(cc1)Cl
Standard InCHI:	InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/p-1/t16-/m1/s1
Standard InCHIKey:	HWEOXFSBSQIWSY-MRXNPFEDSA-M
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3934

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	133
0.1-0.2	1020
0.2-0.3	3629
0.3-0.4	14077
0.4-0.5	11075
0.5-0.6	925
0.6-0.7	30
0.7-0.8	1
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	0.7426	NPC476440
Remote Similarity	0.6912	NPC313981
Remote Similarity	0.6541	NPC221825
Remote Similarity	0.6493	NPC128248
Remote Similarity	0.6493	NPC136810
Remote Similarity	0.6493	NPC133809
Remote Similarity	0.6429	NPC319579
Remote Similarity	0.6391	NPC226041
Remote Similarity	0.6391	NPC324569
Remote Similarity	0.6391	NPC10781
Remote Similarity	0.6391	NPC122493
Remote Similarity	0.6391	NPC293628
Remote Similarity	0.6259	NPC94751
Remote Similarity	0.6259	NPC142326
Remote Similarity	0.625	NPC225079
Remote Similarity	0.6224	NPC474584
Remote Similarity	0.62	NPC35996
Remote Similarity	0.619	NPC320656
Remote Similarity	0.6187	NPC67043
Remote Similarity	0.6103	NPC322598
Remote Similarity	0.609	NPC246913
Remote Similarity	0.6084	NPC95126
Remote Similarity	0.6084	NPC475002
Remote Similarity	0.6043	NPC164859
Remote Similarity	0.6042	NPC280789
Remote Similarity	0.6042	NPC329011
Remote Similarity	0.6028	NPC327481
Remote Similarity	0.6027	NPC471318
Remote Similarity	0.6027	NPC113099
Remote Similarity	0.6	NPC172925
Remote Similarity	0.6	NPC93287
Remote Similarity	0.5987	NPC48909
Remote Similarity	0.5986	NPC197470
Remote Similarity	0.5986	NPC21929
Remote Similarity	0.5977	NPC313375
Remote Similarity	0.5977	NPC314725
Remote Similarity	0.5974	NPC477937
Remote Similarity	0.5957	NPC471186
Remote Similarity	0.5954	NPC60408
Remote Similarity	0.5946	NPC212891
Remote Similarity	0.5942	NPC12730
Remote Similarity	0.5939	NPC313850
Remote Similarity	0.5938	NPC478140
Remote Similarity	0.5918	NPC221275
Remote Similarity	0.5901	NPC316906
Remote Similarity	0.5867	NPC314992
Remote Similarity	0.5865	NPC298115
Remote Similarity	0.585	NPC471721
Remote Similarity	0.5833	NPC475006
Remote Similarity	0.5828	NPC202015
Remote Similarity	0.5822	NPC66208
Remote Similarity	0.5819	NPC208280
Remote Similarity	0.5806	NPC4974
Remote Similarity	0.58	NPC45794
Remote Similarity	0.5786	NPC194857
Remote Similarity	0.5786	NPC32858
Remote Similarity	0.5786	NPC264728
Remote Similarity	0.5778	NPC125226
Remote Similarity	0.5775	NPC329282
Remote Similarity	0.5772	NPC9274
Remote Similarity	0.5772	NPC473573
Remote Similarity	0.5769	NPC136453
Remote Similarity	0.5759	NPC325651
Remote Similarity	0.5753	NPC265513
Remote Similarity	0.575	NPC313663
Remote Similarity	0.5734	NPC474910
Remote Similarity	0.5734	NPC476198
Remote Similarity	0.5733	NPC158157
Remote Similarity	0.5733	NPC2265
Remote Similarity	0.5732	NPC152850
Remote Similarity	0.5732	NPC71933
Remote Similarity	0.5732	NPC239990
Remote Similarity	0.5732	NPC105114
Remote Similarity	0.5732	NPC89923
Remote Similarity	0.5724	NPC318327
Remote Similarity	0.5723	NPC126458
Remote Similarity	0.5714	NPC269923
Remote Similarity	0.5714	NPC293831
Remote Similarity	0.5714	NPC471188
Remote Similarity	0.5714	NPC167323
Remote Similarity	0.5714	NPC471189
Remote Similarity	0.5714	NPC369
Remote Similarity	0.5704	NPC70940
Remote Similarity	0.5704	NPC329556
Remote Similarity	0.5704	NPC86670
Remote Similarity	0.5704	NPC274455
Remote Similarity	0.5704	NPC247976
Remote Similarity	0.5696	NPC40488
Remote Similarity	0.5695	NPC228318
Remote Similarity	0.5695	NPC254088
Remote Similarity	0.5694	NPC100767
Remote Similarity	0.5693	NPC291070
Remote Similarity	0.5693	NPC289883
Remote Similarity	0.5693	NPC246757
Remote Similarity	0.5686	NPC183339
Remote Similarity	0.5686	NPC133389
Remote Similarity	0.5686	NPC80150
Remote Similarity	0.5686	NPC234337
Remote Similarity	0.5685	NPC158854
Remote Similarity	0.5672	NPC329064
Remote Similarity	0.5663	NPC471516
Remote Similarity	0.5663	NPC475128
Remote Similarity	0.5662	NPC86987
Remote Similarity	0.5658	NPC310467
Remote Similarity	0.5652	NPC244866
Remote Similarity	0.5649	NPC44830
Remote Similarity	0.5643	NPC49994
Remote Similarity	0.5643	NPC120393
Remote Similarity	0.5641	NPC85511
Remote Similarity	0.5641	NPC473938
Remote Similarity	0.5641	NPC318067
Remote Similarity	0.5638	NPC67377
Remote Similarity	0.5638	NPC294458
Remote Similarity	0.5634	NPC239854
Remote Similarity	0.5633	NPC199738
Remote Similarity	0.5633	NPC210950
Remote Similarity	0.5632	NPC93343
Remote Similarity	0.563	NPC9822
Remote Similarity	0.5629	NPC188867
Remote Similarity	0.5629	NPC242764
Remote Similarity	0.5629	NPC106551
Remote Similarity	0.5629	NPC281686
Remote Similarity	0.5629	NPC105141
Remote Similarity	0.5625	NPC167336
Remote Similarity	0.5625	NPC183722
Remote Similarity	0.5625	NPC473247
Remote Similarity	0.5625	NPC474559
Remote Similarity	0.5625	NPC157311
Remote Similarity	0.5625	NPC473418
Remote Similarity	0.5612	NPC219573
Remote Similarity	0.5612	NPC185208
Remote Similarity	0.5612	NPC469893
Remote Similarity	0.561	NPC132636
Remote Similarity	0.5608	NPC186128
Remote Similarity	0.5606	NPC267704
Remote Similarity	0.5605	NPC47667
Remote Similarity	0.5603	NPC7435
Remote Similarity	0.56	NPC215419
Remote Similarity	0.56	NPC186933

Drug Structure

NPD3934 OpenBabel08211704332D 28 30 0 0 1 0 0 0 0 0999 V2000 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 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 -2.5000 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 -1.5000 -0.8660 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 O 0 5 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 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 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 15 2 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 6 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 25 27 2 0 0 0 0 26 27 2 0 0 0 0 M CHG 1 24 -1 M END $$$$

External Identifiers

TTD	DNCL001899
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23674098
ChEBI
CAS Number

Drug Properties

Molecular Weight	406.09
ALogP	-0.5842
MLogP	2.89
XLogP	4.715
HDA	5
HBD	1
Rotatable Bonds	9
TPSA	94.68
RO5 Violation	0