NPASS drugs

Drug Information

Drug ID:	NPD6194
Drug Name:	DT-TX-30
Molecular Formula:	C25H25ClN2O4S
Canonical SMILES:	OC(=O)CCC/C=C(/c1cccnc1)c1ccc(cc1)CCNS(=O)(=O)c1ccc(cc1)Cl
Standard InCHI:	InChI=1S/C25H25ClN2O4S/c26-22-11-13-23(14-12-22)33(31,32)28-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(29)30)21-4-3-16-27-18-21/h3-5,7-14,16,18,28H,1-2,6,15,17H2,(H,29,30)/b24-5+
Standard InCHIKey:	LGHLGTHRJNIRCA-ZXKDJJQISA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6194

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	206
0.1-0.2	2074
0.2-0.3	11099
0.3-0.4	13157
0.4-0.5	2300
0.5-0.6	1662
0.6-0.7	388
0.7-0.8	4
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	0.7425	NPC471312
Intermediate Similarity	0.7247	NPC469897
Intermediate Similarity	0.7035	NPC315348
Intermediate Similarity	0.7035	NPC32002
Remote Similarity	0.6982	NPC322488
Remote Similarity	0.6935	NPC116961
Remote Similarity	0.6895	NPC213468
Remote Similarity	0.6886	NPC471313
Remote Similarity	0.6886	NPC471311
Remote Similarity	0.6865	NPC477975
Remote Similarity	0.6862	NPC477976
Remote Similarity	0.6857	NPC476454
Remote Similarity	0.6854	NPC477974
Remote Similarity	0.6845	NPC89490
Remote Similarity	0.6825	NPC469938
Remote Similarity	0.6813	NPC476464
Remote Similarity	0.6805	NPC329896
Remote Similarity	0.6805	NPC475105
Remote Similarity	0.6805	NPC475090
Remote Similarity	0.6791	NPC78020
Remote Similarity	0.6786	NPC321708
Remote Similarity	0.6737	NPC149155
Remote Similarity	0.6737	NPC203468
Remote Similarity	0.6737	NPC110500
Remote Similarity	0.6719	NPC283219
Remote Similarity	0.6716	NPC272483
Remote Similarity	0.6702	NPC63751
Remote Similarity	0.6702	NPC267885
Remote Similarity	0.6684	NPC235684
Remote Similarity	0.6684	NPC62749
Remote Similarity	0.6667	NPC146373
Remote Similarity	0.6667	NPC245244
Remote Similarity	0.6667	NPC166424
Remote Similarity	0.6667	NPC29702
Remote Similarity	0.6647	NPC290094
Remote Similarity	0.6646	NPC91958
Remote Similarity	0.6632	NPC126709
Remote Similarity	0.6632	NPC248041
Remote Similarity	0.6629	NPC477977
Remote Similarity	0.6628	NPC471322
Remote Similarity	0.6628	NPC256893
Remote Similarity	0.6628	NPC101165
Remote Similarity	0.6628	NPC324611
Remote Similarity	0.6612	NPC469765
Remote Similarity	0.6612	NPC259644
Remote Similarity	0.6612	NPC469763
Remote Similarity	0.6612	NPC73952
Remote Similarity	0.6612	NPC469786
Remote Similarity	0.6612	NPC25008
Remote Similarity	0.6612	NPC469760
Remote Similarity	0.6599	NPC94752
Remote Similarity	0.6595	NPC469762
Remote Similarity	0.6585	NPC297486
Remote Similarity	0.6585	NPC240136
Remote Similarity	0.6585	NPC471402
Remote Similarity	0.658	NPC111275
Remote Similarity	0.6576	NPC212376
Remote Similarity	0.6576	NPC70922
Remote Similarity	0.6576	NPC75540
Remote Similarity	0.6576	NPC211572
Remote Similarity	0.6576	NPC80597
Remote Similarity	0.657	NPC69914
Remote Similarity	0.6564	NPC71037
Remote Similarity	0.6556	NPC314372
Remote Similarity	0.6548	NPC280290
Remote Similarity	0.6546	NPC55772
Remote Similarity	0.6541	NPC469785
Remote Similarity	0.6534	NPC314102
Remote Similarity	0.6534	NPC251722
Remote Similarity	0.6529	NPC202957
Remote Similarity	0.6529	NPC169625
Remote Similarity	0.6513	NPC471997
Remote Similarity	0.6512	NPC476131
Remote Similarity	0.6509	NPC476322
Remote Similarity	0.6509	NPC27740
Remote Similarity	0.6507	NPC323927
Remote Similarity	0.6497	NPC228835
Remote Similarity	0.6495	NPC84827
Remote Similarity	0.6495	NPC14113
Remote Similarity	0.6495	NPC59269
Remote Similarity	0.6495	NPC145885
Remote Similarity	0.6495	NPC248454
Remote Similarity	0.6486	NPC229055
Remote Similarity	0.6474	NPC49954
Remote Similarity	0.6474	NPC474561
Remote Similarity	0.6474	NPC160105
Remote Similarity	0.6474	NPC282398
Remote Similarity	0.6474	NPC315320
Remote Similarity	0.6473	NPC476874
Remote Similarity	0.6471	NPC92796
Remote Similarity	0.6471	NPC135141
Remote Similarity	0.6462	NPC248462
Remote Similarity	0.6455	NPC311276
Remote Similarity	0.6446	NPC143603
Remote Similarity	0.6444	NPC190296
Remote Similarity	0.6441	NPC65408
Remote Similarity	0.6441	NPC114310
Remote Similarity	0.6436	NPC279918
Remote Similarity	0.6432	NPC110602
Remote Similarity	0.6432	NPC75726
Remote Similarity	0.6432	NPC31385
Remote Similarity	0.6421	NPC471178
Remote Similarity	0.6417	NPC129721
Remote Similarity	0.6413	NPC105818
Remote Similarity	0.6413	NPC24678
Remote Similarity	0.6409	NPC471323
Remote Similarity	0.6402	NPC282231
Remote Similarity	0.6402	NPC471177
Remote Similarity	0.6402	NPC124542
Remote Similarity	0.6402	NPC59779
Remote Similarity	0.64	NPC17059
Remote Similarity	0.6395	NPC306397
Remote Similarity	0.6394	NPC193761
Remote Similarity	0.6393	NPC471957
Remote Similarity	0.639	NPC227582
Remote Similarity	0.6387	NPC41717
Remote Similarity	0.6387	NPC98187
Remote Similarity	0.6383	NPC477591
Remote Similarity	0.6378	NPC11126
Remote Similarity	0.6378	NPC216713
Remote Similarity	0.6374	NPC167400
Remote Similarity	0.6374	NPC159856
Remote Similarity	0.6368	NPC476446
Remote Similarity	0.6368	NPC78375
Remote Similarity	0.6368	NPC40779
Remote Similarity	0.6368	NPC255909
Remote Similarity	0.6368	NPC469813
Remote Similarity	0.6368	NPC103119
Remote Similarity	0.6364	NPC163055
Remote Similarity	0.6359	NPC474916
Remote Similarity	0.6355	NPC47190
Remote Similarity	0.6354	NPC201700
Remote Similarity	0.635	NPC315555
Remote Similarity	0.6345	NPC314919
Remote Similarity	0.6344	NPC325903
Remote Similarity	0.634	NPC314603
Remote Similarity	0.6332	NPC467063
Remote Similarity	0.6332	NPC207851
Remote Similarity	0.633	NPC213914
Remote Similarity	0.6327	NPC217372
Remote Similarity	0.6327	NPC151939
Remote Similarity	0.6327	NPC183662
Remote Similarity	0.6327	NPC157583
Remote Similarity	0.6327	NPC15573
Remote Similarity	0.6321	NPC194411
Remote Similarity	0.6316	NPC471617
Remote Similarity	0.6316	NPC71079
Remote Similarity	0.631	NPC209362
Remote Similarity	0.6304	NPC105811
Remote Similarity	0.6302	NPC54988
Remote Similarity	0.6301	NPC212125
Remote Similarity	0.6298	NPC252338
Remote Similarity	0.6296	NPC56765
Remote Similarity	0.6294	NPC329825
Remote Similarity	0.6294	NPC219336
Remote Similarity	0.6293	NPC195239
Remote Similarity	0.6293	NPC157828
Remote Similarity	0.6293	NPC294693
Remote Similarity	0.6292	NPC328029
Remote Similarity	0.6291	NPC478158
Remote Similarity	0.629	NPC70406
Remote Similarity	0.629	NPC470233
Remote Similarity	0.6287	NPC213629
Remote Similarity	0.6284	NPC467188
Remote Similarity	0.6284	NPC281049
Remote Similarity	0.6283	NPC474217
Remote Similarity	0.6283	NPC97367
Remote Similarity	0.6283	NPC194640
Remote Similarity	0.6281	NPC322043
Remote Similarity	0.6281	NPC327373
Remote Similarity	0.6281	NPC325093
Remote Similarity	0.6279	NPC75634
Remote Similarity	0.6277	NPC169586
Remote Similarity	0.6269	NPC70949
Remote Similarity	0.6263	NPC300688
Remote Similarity	0.6263	NPC44773
Remote Similarity	0.6263	NPC131718
Remote Similarity	0.6263	NPC215584
Remote Similarity	0.6262	NPC11445
Remote Similarity	0.6258	NPC27802
Remote Similarity	0.6257	NPC200214
Remote Similarity	0.6257	NPC312860
Remote Similarity	0.6257	NPC46358
Remote Similarity	0.6256	NPC95783
Remote Similarity	0.625	NPC293917
Remote Similarity	0.625	NPC288838
Remote Similarity	0.6244	NPC64436
Remote Similarity	0.6244	NPC284775
Remote Similarity	0.6244	NPC103230
Remote Similarity	0.6244	NPC68354
Remote Similarity	0.6243	NPC469780
Remote Similarity	0.6243	NPC469783
Remote Similarity	0.6243	NPC469767
Remote Similarity	0.6243	NPC316910
Remote Similarity	0.6243	NPC469768
Remote Similarity	0.6243	NPC469761
Remote Similarity	0.6243	NPC469779
Remote Similarity	0.6243	NPC469784
Remote Similarity	0.6238	NPC278434
Remote Similarity	0.6237	NPC53947

Drug Structure

NPD6194 OpenBabel08211709092D 35 37 0 0 0 0 0 0 0 0999 V2000 -5.1962 3.0000 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 -3.4641 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 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 -1.7321 4.0000 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 4.5000 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 -1.5000 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 7.5000 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 -5.1962 6.0000 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 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 5.5000 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 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 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 -5.1962 7.0000 0.0000 N 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 -6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 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 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 -8.6603 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 21 1 0 0 0 0 5 24 2 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 19 2 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 22 2 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 23 2 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 27 2 0 0 0 0 17 28 1 0 0 0 0 18 21 2 0 0 0 0 18 27 1 0 0 0 0 20 24 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 23 33 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 30 35 1 0 0 0 0 31 33 2 0 0 0 0 32 33 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009081
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	484.12
ALogP	0.1098
MLogP	3.33
XLogP	6.555
HDA	6
HBD	2
Rotatable Bonds	13
TPSA	104.74
RO5 Violation	2