NPASS drugs

Drug Information

Drug ID:	NPD1409
Drug Name:	Reparixin
Molecular Formula:	C14H21NO3S
Canonical SMILES:	CC(Cc1ccc(cc1)[C@H](C(=NS(=O)(=O)C)O)C)C
Standard InCHI:	InChI=1S/C14H21NO3S/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-19(4,17)18/h5-8,10-11H,9H2,1-4H3,(H,15,16)/t11-/m1/s1
Standard InCHIKey:	KQDRVXQXKZXMHP-LLVKDONJSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1409

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	56
0.1-0.2	871
0.2-0.3	2730
0.3-0.4	12394
0.4-0.5	11546
0.5-0.6	2697
0.6-0.7	550
0.7-0.8	45
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	0.809	NPC192623
Intermediate Similarity	0.7667	NPC224544
Intermediate Similarity	0.7629	NPC172128
Intermediate Similarity	0.7579	NPC474211
Intermediate Similarity	0.7528	NPC189371
Intermediate Similarity	0.7474	NPC474354
Intermediate Similarity	0.7449	NPC70940
Intermediate Similarity	0.7449	NPC274455
Intermediate Similarity	0.7449	NPC258627
Intermediate Similarity	0.7449	NPC86670
Intermediate Similarity	0.7396	NPC93843
Intermediate Similarity	0.7368	NPC168855
Intermediate Similarity	0.7347	NPC470877
Intermediate Similarity	0.7347	NPC1793
Intermediate Similarity	0.7327	NPC303045
Intermediate Similarity	0.7327	NPC161972
Intermediate Similarity	0.7327	NPC58674
Intermediate Similarity	0.732	NPC198747
Intermediate Similarity	0.7273	NPC209764
Intermediate Similarity	0.7273	NPC141139
Intermediate Similarity	0.7273	NPC121872
Intermediate Similarity	0.7273	NPC471307
Intermediate Similarity	0.7273	NPC78041
Intermediate Similarity	0.7273	NPC159178
Intermediate Similarity	0.7273	NPC74936
Intermediate Similarity	0.7255	NPC25565
Intermediate Similarity	0.7245	NPC325441
Intermediate Similarity	0.7234	NPC133050
Intermediate Similarity	0.7222	NPC108218
Intermediate Similarity	0.7184	NPC473501
Intermediate Similarity	0.7184	NPC475439
Intermediate Similarity	0.7143	NPC322387
Intermediate Similarity	0.7143	NPC471638
Intermediate Similarity	0.7143	NPC328793
Intermediate Similarity	0.7129	NPC314690
Intermediate Similarity	0.7128	NPC328178
Intermediate Similarity	0.71	NPC316108
Intermediate Similarity	0.7083	NPC477770
Intermediate Similarity	0.7083	NPC146703
Intermediate Similarity	0.7059	NPC471309
Intermediate Similarity	0.7041	NPC243166
Intermediate Similarity	0.703	NPC226438
Intermediate Similarity	0.703	NPC79917
Intermediate Similarity	0.7019	NPC33168
Intermediate Similarity	0.701	NPC304538
Intermediate Similarity	0.7	NPC208302
Remote Similarity	0.6979	NPC14326
Remote Similarity	0.6961	NPC323164
Remote Similarity	0.6961	NPC265521
Remote Similarity	0.6952	NPC107619
Remote Similarity	0.6947	NPC309279
Remote Similarity	0.6916	NPC318154
Remote Similarity	0.6907	NPC172984
Remote Similarity	0.69	NPC12429
Remote Similarity	0.6897	NPC198023
Remote Similarity	0.6897	NPC254088
Remote Similarity	0.6875	NPC474149
Remote Similarity	0.6863	NPC245259
Remote Similarity	0.6863	NPC220596
Remote Similarity	0.6857	NPC311242
Remote Similarity	0.6837	NPC267704
Remote Similarity	0.6837	NPC95429
Remote Similarity	0.6822	NPC72729
Remote Similarity	0.6804	NPC103326
Remote Similarity	0.6804	NPC121478
Remote Similarity	0.6804	NPC99394
Remote Similarity	0.6804	NPC329319
Remote Similarity	0.6804	NPC87299
Remote Similarity	0.6804	NPC103387
Remote Similarity	0.6804	NPC73637
Remote Similarity	0.6792	NPC6597
Remote Similarity	0.6792	NPC79241
Remote Similarity	0.6789	NPC194390
Remote Similarity	0.6789	NPC113326
Remote Similarity	0.6789	NPC224610
Remote Similarity	0.6789	NPC88267
Remote Similarity	0.6782	NPC88566
Remote Similarity	0.6771	NPC164449
Remote Similarity	0.6771	NPC184030
Remote Similarity	0.6768	NPC3210
Remote Similarity	0.6762	NPC3371
Remote Similarity	0.6735	NPC44830
Remote Similarity	0.6735	NPC285773
Remote Similarity	0.6735	NPC270507
Remote Similarity	0.6733	NPC329064
Remote Similarity	0.6701	NPC117180
Remote Similarity	0.6701	NPC242628
Remote Similarity	0.6698	NPC312132
Remote Similarity	0.6698	NPC259512
Remote Similarity	0.6697	NPC19856
Remote Similarity	0.6697	NPC471317
Remote Similarity	0.6667	NPC469457
Remote Similarity	0.6667	NPC170484
Remote Similarity	0.6667	NPC469481
Remote Similarity	0.6667	NPC327481
Remote Similarity	0.6667	NPC289117
Remote Similarity	0.6667	NPC231705
Remote Similarity	0.6637	NPC258056
Remote Similarity	0.6636	NPC472222
Remote Similarity	0.6636	NPC472221
Remote Similarity	0.6636	NPC315794
Remote Similarity	0.6636	NPC475225
Remote Similarity	0.6635	NPC304541
Remote Similarity	0.6635	NPC128645
Remote Similarity	0.6634	NPC211237
Remote Similarity	0.6633	NPC323103
Remote Similarity	0.6633	NPC106313
Remote Similarity	0.6632	NPC66655
Remote Similarity	0.6629	NPC178527
Remote Similarity	0.6606	NPC154905
Remote Similarity	0.6606	NPC304873
Remote Similarity	0.6606	NPC60373
Remote Similarity	0.6602	NPC318325
Remote Similarity	0.6602	NPC123273
Remote Similarity	0.6602	NPC242240
Remote Similarity	0.6602	NPC258219
Remote Similarity	0.66	NPC99482
Remote Similarity	0.6598	NPC127343
Remote Similarity	0.6598	NPC121800
Remote Similarity	0.6579	NPC323007
Remote Similarity	0.6577	NPC211551
Remote Similarity	0.6577	NPC471186
Remote Similarity	0.6577	NPC471133
Remote Similarity	0.6574	NPC299762
Remote Similarity	0.6574	NPC33675
Remote Similarity	0.6574	NPC12730
Remote Similarity	0.6562	NPC103488
Remote Similarity	0.6552	NPC248705
Remote Similarity	0.6552	NPC135924
Remote Similarity	0.6552	NPC54368
Remote Similarity	0.6549	NPC182549
Remote Similarity	0.6549	NPC114741
Remote Similarity	0.6545	NPC178902
Remote Similarity	0.6545	NPC202613
Remote Similarity	0.6545	NPC471310
Remote Similarity	0.6545	NPC235762
Remote Similarity	0.6545	NPC471228
Remote Similarity	0.6542	NPC324602
Remote Similarity	0.6542	NPC473388
Remote Similarity	0.6518	NPC142326
Remote Similarity	0.6518	NPC94751
Remote Similarity	0.6517	NPC155172
Remote Similarity	0.6517	NPC32312
Remote Similarity	0.6514	NPC136810
Remote Similarity	0.6514	NPC128248
Remote Similarity	0.6514	NPC133809
Remote Similarity	0.6514	NPC225079
Remote Similarity	0.6509	NPC289769
Remote Similarity	0.6509	NPC27323
Remote Similarity	0.6509	NPC316301
Remote Similarity	0.6509	NPC152415
Remote Similarity	0.6505	NPC199567
Remote Similarity	0.6505	NPC113460
Remote Similarity	0.6505	NPC25493
Remote Similarity	0.6496	NPC470550
Remote Similarity	0.6496	NPC118202
Remote Similarity	0.6496	NPC205652
Remote Similarity	0.6495	NPC469894
Remote Similarity	0.6486	NPC56168
Remote Similarity	0.6481	NPC77492
Remote Similarity	0.6476	NPC306074
Remote Similarity	0.6471	NPC473031
Remote Similarity	0.6465	NPC475199
Remote Similarity	0.6465	NPC283012
Remote Similarity	0.646	NPC142297
Remote Similarity	0.646	NPC472979
Remote Similarity	0.646	NPC27252
Remote Similarity	0.646	NPC472980
Remote Similarity	0.646	NPC66834
Remote Similarity	0.6455	NPC252105
Remote Similarity	0.6452	NPC155429
Remote Similarity	0.6449	NPC26244
Remote Similarity	0.6449	NPC261947
Remote Similarity	0.6449	NPC8392
Remote Similarity	0.6449	NPC317400
Remote Similarity	0.6442	NPC185501
Remote Similarity	0.6442	NPC280347
Remote Similarity	0.6442	NPC177420
Remote Similarity	0.6441	NPC235421
Remote Similarity	0.6441	NPC317254
Remote Similarity	0.6429	NPC17408
Remote Similarity	0.6429	NPC157055
Remote Similarity	0.6429	NPC243601
Remote Similarity	0.6429	NPC285716
Remote Similarity	0.6429	NPC47284
Remote Similarity	0.6422	NPC217621
Remote Similarity	0.6422	NPC92730
Remote Similarity	0.6415	NPC306884
Remote Similarity	0.6415	NPC162314
Remote Similarity	0.6415	NPC147284
Remote Similarity	0.6415	NPC210497
Remote Similarity	0.6415	NPC55903
Remote Similarity	0.6415	NPC3358
Remote Similarity	0.6415	NPC94139
Remote Similarity	0.641	NPC1986
Remote Similarity	0.641	NPC474544
Remote Similarity	0.6408	NPC307235
Remote Similarity	0.6408	NPC23167
Remote Similarity	0.6408	NPC407
Remote Similarity	0.6404	NPC472982

Drug Structure

External Identifiers

TTD	DCL000955
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9838712
ChEBI
CAS Number

Drug Properties

Molecular Weight	283.12
ALogP	0.1382
MLogP	2.45
XLogP	5.31
HDA	4
HBD	1
Rotatable Bonds	10
TPSA	75.11
RO5 Violation	1