NPASS drugs

Drug Information

Drug ID:	NPD3542
Drug Name:
Molecular Formula:	C19H24Cl2N2O4S
Canonical SMILES:	OC(CN(CCc1ccc(c(c1)Cl)Cl)C)COc1ccc(cc1)NS(=O)(=O)C
Standard InCHI:	InChI=1S/C19H24Cl2N2O4S/c1-23(10-9-14-3-8-18(20)19(21)11-14)12-16(24)13-27-17-6-4-15(5-7-17)22-28(2,25)26/h3-8,11,16,22,24H,9-10,12-13H2,1-2H3
Standard InCHIKey:	BQBSHJUQVIWEFM-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3542

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	202
0.1-0.2	1742
0.2-0.3	10069
0.3-0.4	3327
0.4-0.5	12090
0.5-0.6	3366
0.6-0.7	94
0.7-0.8	0
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
Remote Similarity	0.6907	NPC232872
Remote Similarity	0.6667	NPC141739
Remote Similarity	0.6667	NPC320242
Remote Similarity	0.6667	NPC136112
Remote Similarity	0.6649	NPC238430
Remote Similarity	0.6629	NPC318591
Remote Similarity	0.6629	NPC231163
Remote Similarity	0.6576	NPC206372
Remote Similarity	0.6576	NPC203424
Remote Similarity	0.6532	NPC247018
Remote Similarity	0.6532	NPC97870
Remote Similarity	0.6532	NPC307123
Remote Similarity	0.6461	NPC83289
Remote Similarity	0.6461	NPC212850
Remote Similarity	0.6461	NPC189724
Remote Similarity	0.6452	NPC315257
Remote Similarity	0.6364	NPC473460
Remote Similarity	0.6359	NPC473432
Remote Similarity	0.6354	NPC208280
Remote Similarity	0.6353	NPC255253
Remote Similarity	0.6339	NPC245974
Remote Similarity	0.6333	NPC204546
Remote Similarity	0.6319	NPC247298
Remote Similarity	0.6319	NPC473874
Remote Similarity	0.6311	NPC314948
Remote Similarity	0.6287	NPC295287
Remote Similarity	0.6277	NPC10730
Remote Similarity	0.6277	NPC10875
Remote Similarity	0.6257	NPC328267
Remote Similarity	0.6238	NPC311357
Remote Similarity	0.6237	NPC151030
Remote Similarity	0.6237	NPC269383
Remote Similarity	0.6232	NPC478049
Remote Similarity	0.6207	NPC172403
Remote Similarity	0.6205	NPC310894
Remote Similarity	0.6201	NPC307682
Remote Similarity	0.62	NPC469831
Remote Similarity	0.6198	NPC292143
Remote Similarity	0.6198	NPC139506
Remote Similarity	0.6188	NPC314113
Remote Similarity	0.6173	NPC49315
Remote Similarity	0.6166	NPC70172
Remote Similarity	0.6158	NPC274732
Remote Similarity	0.6154	NPC123761
Remote Similarity	0.6154	NPC274268
Remote Similarity	0.6133	NPC36434
Remote Similarity	0.6131	NPC323948
Remote Similarity	0.6126	NPC160931
Remote Similarity	0.6126	NPC37205
Remote Similarity	0.6118	NPC263835
Remote Similarity	0.6114	NPC214368
Remote Similarity	0.6103	NPC473422
Remote Similarity	0.6099	NPC298821
Remote Similarity	0.6087	NPC260601
Remote Similarity	0.6084	NPC264782
Remote Similarity	0.6078	NPC471614
Remote Similarity	0.6069	NPC315632
Remote Similarity	0.6067	NPC471953
Remote Similarity	0.6056	NPC237227
Remote Similarity	0.6054	NPC161155
Remote Similarity	0.6054	NPC136951
Remote Similarity	0.6054	NPC97004
Remote Similarity	0.6049	NPC477186
Remote Similarity	0.6032	NPC47672
Remote Similarity	0.6032	NPC13397
Remote Similarity	0.6029	NPC262725
Remote Similarity	0.6023	NPC321133
Remote Similarity	0.6023	NPC41801
Remote Similarity	0.6022	NPC97282
Remote Similarity	0.6022	NPC473769
Remote Similarity	0.6021	NPC233926
Remote Similarity	0.6021	NPC477564
Remote Similarity	0.6021	NPC2295
Remote Similarity	0.602	NPC134413
Remote Similarity	0.602	NPC271958
Remote Similarity	0.602	NPC45112
Remote Similarity	0.602	NPC263507
Remote Similarity	0.6019	NPC471593
Remote Similarity	0.6012	NPC471315
Remote Similarity	0.6012	NPC471314
Remote Similarity	0.6011	NPC428
Remote Similarity	0.6011	NPC135538
Remote Similarity	0.6011	NPC476571
Remote Similarity	0.6011	NPC246587
Remote Similarity	0.6011	NPC24233
Remote Similarity	0.6011	NPC147390
Remote Similarity	0.601	NPC469829
Remote Similarity	0.601	NPC93653
Remote Similarity	0.601	NPC306366
Remote Similarity	0.6	NPC277669
Remote Similarity	0.6	NPC254700
Remote Similarity	0.6	NPC204179
Remote Similarity	0.6	NPC76213
Remote Similarity	0.6	NPC469830
Remote Similarity	0.5991	NPC471561
Remote Similarity	0.5989	NPC471306
Remote Similarity	0.5989	NPC471321
Remote Similarity	0.5988	NPC26524
Remote Similarity	0.598	NPC473007
Remote Similarity	0.5979	NPC207824
Remote Similarity	0.5979	NPC59028
Remote Similarity	0.5979	NPC230942
Remote Similarity	0.5979	NPC60538
Remote Similarity	0.5979	NPC57105
Remote Similarity	0.5979	NPC103379
Remote Similarity	0.5979	NPC92191
Remote Similarity	0.5979	NPC72291
Remote Similarity	0.5979	NPC477565
Remote Similarity	0.5979	NPC315498
Remote Similarity	0.5978	NPC328750
Remote Similarity	0.5978	NPC213206
Remote Similarity	0.5978	NPC474915
Remote Similarity	0.5978	NPC188163
Remote Similarity	0.5978	NPC476462
Remote Similarity	0.5975	NPC228206
Remote Similarity	0.5969	NPC233650
Remote Similarity	0.5969	NPC475393
Remote Similarity	0.5966	NPC218323
Remote Similarity	0.5965	NPC256369
Remote Similarity	0.5961	NPC86678
Remote Similarity	0.596	NPC210140
Remote Similarity	0.5957	NPC179825
Remote Similarity	0.5957	NPC191376
Remote Similarity	0.5957	NPC476151
Remote Similarity	0.5957	NPC321505
Remote Similarity	0.5955	NPC473987
Remote Similarity	0.595	NPC475215
Remote Similarity	0.595	NPC168153
Remote Similarity	0.595	NPC108434
Remote Similarity	0.5947	NPC274026
Remote Similarity	0.5943	NPC95733
Remote Similarity	0.5943	NPC62101
Remote Similarity	0.5942	NPC474059
Remote Similarity	0.5942	NPC473008
Remote Similarity	0.5939	NPC169743
Remote Similarity	0.5939	NPC134858
Remote Similarity	0.5938	NPC112766
Remote Similarity	0.5936	NPC277306
Remote Similarity	0.5936	NPC469442
Remote Similarity	0.5936	NPC185838
Remote Similarity	0.5936	NPC9373
Remote Similarity	0.5928	NPC231862
Remote Similarity	0.5928	NPC235628
Remote Similarity	0.5928	NPC129603
Remote Similarity	0.5924	NPC314682
Remote Similarity	0.5918	NPC24954
Remote Similarity	0.5917	NPC477160
Remote Similarity	0.5911	NPC288305
Remote Similarity	0.5909	NPC42549
Remote Similarity	0.5909	NPC250846
Remote Similarity	0.5909	NPC268503
Remote Similarity	0.5909	NPC29477
Remote Similarity	0.5909	NPC240841
Remote Similarity	0.5909	NPC317272
Remote Similarity	0.5909	NPC256012
Remote Similarity	0.5907	NPC193949
Remote Similarity	0.5907	NPC110416
Remote Similarity	0.5907	NPC278799
Remote Similarity	0.5907	NPC5238
Remote Similarity	0.5907	NPC127674
Remote Similarity	0.5907	NPC172765
Remote Similarity	0.5907	NPC207757
Remote Similarity	0.5907	NPC249797
Remote Similarity	0.5907	NPC184026
Remote Similarity	0.5907	NPC469817
Remote Similarity	0.5907	NPC204828
Remote Similarity	0.5907	NPC189266
Remote Similarity	0.5907	NPC295691
Remote Similarity	0.5907	NPC93593
Remote Similarity	0.5907	NPC276588
Remote Similarity	0.5907	NPC39701
Remote Similarity	0.5907	NPC54379
Remote Similarity	0.5907	NPC2413
Remote Similarity	0.5902	NPC204848
Remote Similarity	0.5902	NPC312770
Remote Similarity	0.5902	NPC14600
Remote Similarity	0.5902	NPC160607
Remote Similarity	0.5902	NPC193528
Remote Similarity	0.5902	NPC41473
Remote Similarity	0.5899	NPC478075
Remote Similarity	0.5899	NPC194699
Remote Similarity	0.5899	NPC219350
Remote Similarity	0.5896	NPC83279
Remote Similarity	0.5894	NPC217294
Remote Similarity	0.5891	NPC316161
Remote Similarity	0.5889	NPC118419
Remote Similarity	0.5888	NPC314861
Remote Similarity	0.5888	NPC124433
Remote Similarity	0.5888	NPC293871
Remote Similarity	0.5886	NPC217277
Remote Similarity	0.5886	NPC211218
Remote Similarity	0.5885	NPC148124
Remote Similarity	0.5885	NPC82285
Remote Similarity	0.5885	NPC133011
Remote Similarity	0.5882	NPC25539
Remote Similarity	0.5879	NPC11147
Remote Similarity	0.5879	NPC150879
Remote Similarity	0.5879	NPC85482
Remote Similarity	0.5876	NPC147091
Remote Similarity	0.5876	NPC247639

Drug Structure

NPD3542 OpenBabel08211703112D 30 31 0 0 1 0 0 0 0 0999 V2000 -6.9282 4.0000 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 -6.0622 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 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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 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 -4.3301 2.5000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 3 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 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 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 -6.9282 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 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 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 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 -4.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 28 1 0 0 0 0 3 8 2 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 2 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 17 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 23 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 15 22 1 0 0 0 0 16 24 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 24 30 1 0 0 0 0 25 28 2 0 0 0 0 26 28 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC013823
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	133104
ChEBI
CAS Number

Drug Properties

Molecular Weight	446.08
ALogP	0.3955
MLogP	2.56
XLogP	3.312
HDA	5
HBD	2
Rotatable Bonds	15
TPSA	87.25
RO5 Violation	0