NPASS drugs

Drug Information

Drug ID:	NPD4931
Drug Name:	IRX-5183 (oral, autoimmune disease), Io Therapeutics; Nrx195183
Molecular Formula:	C22H22ClF2NO4
Canonical SMILES:	OC(=Nc1cc(F)c(c(c1)F)C(=O)O)c1cc2c(c(c1O)Cl)C(C)(C)CCC2(C)C
Standard InCHI:	InChI=1S/C22H22ClF2NO4/c1-21(2)5-6-22(3,4)16-12(21)9-11(18(27)17(16)23)19(28)26-10-7-13(24)15(20(29)30)14(25)8-10/h7-9,27H,5-6H2,1-4H3,(H,26,28)(H,29,30)
Standard InCHIKey:	PNAWUIKCVQSLFG-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4931

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	283
0.1-0.2	1487
0.2-0.3	4216
0.3-0.4	8465
0.4-0.5	8382
0.5-0.6	7751
0.6-0.7	306
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	0.6919	NPC477569
Remote Similarity	0.685	NPC132751
Remote Similarity	0.6848	NPC315829
Remote Similarity	0.6845	NPC477566
Remote Similarity	0.6845	NPC477567
Remote Similarity	0.6816	NPC288854
Remote Similarity	0.6806	NPC470564
Remote Similarity	0.6765	NPC70340
Remote Similarity	0.675	NPC272375
Remote Similarity	0.6719	NPC280497
Remote Similarity	0.6719	NPC475983
Remote Similarity	0.6684	NPC197326
Remote Similarity	0.6683	NPC472331
Remote Similarity	0.6683	NPC274002
Remote Similarity	0.6683	NPC126515
Remote Similarity	0.665	NPC12890
Remote Similarity	0.6649	NPC470559
Remote Similarity	0.6633	NPC9475
Remote Similarity	0.6601	NPC474498
Remote Similarity	0.6548	NPC470561
Remote Similarity	0.6517	NPC277865
Remote Similarity	0.6515	NPC470563
Remote Similarity	0.6505	NPC323798
Remote Similarity	0.6488	NPC306240
Remote Similarity	0.6485	NPC474857
Remote Similarity	0.6477	NPC205946
Remote Similarity	0.6459	NPC316091
Remote Similarity	0.6436	NPC470565
Remote Similarity	0.6422	NPC192939
Remote Similarity	0.6422	NPC264922
Remote Similarity	0.6422	NPC215747
Remote Similarity	0.6404	NPC313708
Remote Similarity	0.64	NPC162935
Remote Similarity	0.64	NPC249340
Remote Similarity	0.6398	NPC301702
Remote Similarity	0.6389	NPC303910
Remote Similarity	0.6389	NPC276238
Remote Similarity	0.6386	NPC315406
Remote Similarity	0.6382	NPC257354
Remote Similarity	0.6382	NPC314693
Remote Similarity	0.6381	NPC313386
Remote Similarity	0.6378	NPC62272
Remote Similarity	0.6377	NPC219170
Remote Similarity	0.6377	NPC180253
Remote Similarity	0.6377	NPC151292
Remote Similarity	0.6373	NPC470422
Remote Similarity	0.6373	NPC260118
Remote Similarity	0.6369	NPC176130
Remote Similarity	0.6369	NPC78364
Remote Similarity	0.6369	NPC84672
Remote Similarity	0.6369	NPC69424
Remote Similarity	0.6364	NPC238430
Remote Similarity	0.6359	NPC28425
Remote Similarity	0.6359	NPC276060
Remote Similarity	0.6355	NPC470562
Remote Similarity	0.635	NPC474814
Remote Similarity	0.635	NPC112336
Remote Similarity	0.6346	NPC22928
Remote Similarity	0.6345	NPC472404
Remote Similarity	0.6344	NPC4214
Remote Similarity	0.6344	NPC33011
Remote Similarity	0.6341	NPC311936
Remote Similarity	0.6332	NPC101207
Remote Similarity	0.6324	NPC265383
Remote Similarity	0.6324	NPC470560
Remote Similarity	0.6324	NPC118919
Remote Similarity	0.6323	NPC240684
Remote Similarity	0.6321	NPC470023
Remote Similarity	0.632	NPC227033
Remote Similarity	0.6313	NPC133156
Remote Similarity	0.6313	NPC254492
Remote Similarity	0.6311	NPC119579
Remote Similarity	0.6311	NPC45072
Remote Similarity	0.631	NPC13696
Remote Similarity	0.6294	NPC199737
Remote Similarity	0.629	NPC53001
Remote Similarity	0.629	NPC9894
Remote Similarity	0.6286	NPC191606
Remote Similarity	0.6279	NPC313541
Remote Similarity	0.6278	NPC72667
Remote Similarity	0.6278	NPC290227
Remote Similarity	0.6276	NPC291359
Remote Similarity	0.6274	NPC29472
Remote Similarity	0.6273	NPC85661
Remote Similarity	0.6273	NPC121510
Remote Similarity	0.6273	NPC171882
Remote Similarity	0.6271	NPC176208
Remote Similarity	0.6269	NPC470081
Remote Similarity	0.6264	NPC108129
Remote Similarity	0.6257	NPC87723
Remote Similarity	0.6256	NPC198075
Remote Similarity	0.625	NPC241001
Remote Similarity	0.625	NPC114183
Remote Similarity	0.625	NPC298401
Remote Similarity	0.625	NPC232600
Remote Similarity	0.625	NPC3207
Remote Similarity	0.625	NPC472405
Remote Similarity	0.6238	NPC112676
Remote Similarity	0.6238	NPC296742
Remote Similarity	0.6237	NPC191976
Remote Similarity	0.6237	NPC472308
Remote Similarity	0.6236	NPC275145
Remote Similarity	0.623	NPC471851
Remote Similarity	0.6227	NPC46679
Remote Similarity	0.6227	NPC90185
Remote Similarity	0.6219	NPC474096
Remote Similarity	0.6219	NPC245122
Remote Similarity	0.6219	NPC473696
Remote Similarity	0.6216	NPC270899
Remote Similarity	0.6216	NPC12070
Remote Similarity	0.6216	NPC202225
Remote Similarity	0.6215	NPC154696
Remote Similarity	0.6212	NPC472623
Remote Similarity	0.6209	NPC470103
Remote Similarity	0.6209	NPC171460
Remote Similarity	0.6207	NPC316461
Remote Similarity	0.6207	NPC311679
Remote Similarity	0.6205	NPC298449
Remote Similarity	0.6203	NPC106688
Remote Similarity	0.6201	NPC199273
Remote Similarity	0.6201	NPC51388
Remote Similarity	0.6201	NPC236189
Remote Similarity	0.6195	NPC474815
Remote Similarity	0.6193	NPC103250
Remote Similarity	0.619	NPC224293
Remote Similarity	0.619	NPC168471
Remote Similarity	0.619	NPC131379
Remote Similarity	0.6188	NPC91234
Remote Similarity	0.6186	NPC214901
Remote Similarity	0.6186	NPC39528
Remote Similarity	0.6183	NPC153088
Remote Similarity	0.6183	NPC290803
Remote Similarity	0.6183	NPC249272
Remote Similarity	0.618	NPC121168
Remote Similarity	0.618	NPC283514
Remote Similarity	0.6179	NPC294244
Remote Similarity	0.6178	NPC66593
Remote Similarity	0.6178	NPC470579
Remote Similarity	0.6175	NPC329480
Remote Similarity	0.6175	NPC472329
Remote Similarity	0.6175	NPC472330
Remote Similarity	0.6171	NPC303951
Remote Similarity	0.6168	NPC303214
Remote Similarity	0.6166	NPC470019
Remote Similarity	0.6162	NPC477139
Remote Similarity	0.6162	NPC267205
Remote Similarity	0.6162	NPC180261
Remote Similarity	0.6162	NPC37299
Remote Similarity	0.6162	NPC78307
Remote Similarity	0.6162	NPC111845
Remote Similarity	0.6161	NPC99937
Remote Similarity	0.6158	NPC73544
Remote Similarity	0.6158	NPC54661
Remote Similarity	0.6158	NPC58653
Remote Similarity	0.6158	NPC163924
Remote Similarity	0.6158	NPC173352
Remote Similarity	0.6154	NPC3009
Remote Similarity	0.6154	NPC39679
Remote Similarity	0.6154	NPC48248
Remote Similarity	0.6154	NPC229894
Remote Similarity	0.6154	NPC96024
Remote Similarity	0.6154	NPC207873
Remote Similarity	0.6154	NPC100573
Remote Similarity	0.615	NPC293151
Remote Similarity	0.615	NPC249899
Remote Similarity	0.6146	NPC260152
Remote Similarity	0.6143	NPC69213
Remote Similarity	0.6143	NPC204303
Remote Similarity	0.6143	NPC23294
Remote Similarity	0.6143	NPC232872
Remote Similarity	0.6143	NPC206186
Remote Similarity	0.6141	NPC18798
Remote Similarity	0.6141	NPC93015
Remote Similarity	0.614	NPC174760
Remote Similarity	0.614	NPC470021
Remote Similarity	0.614	NPC220369
Remote Similarity	0.6138	NPC242994
Remote Similarity	0.6138	NPC138099
Remote Similarity	0.6136	NPC42657
Remote Similarity	0.6129	NPC477594
Remote Similarity	0.6129	NPC293454
Remote Similarity	0.6127	NPC28669
Remote Similarity	0.6127	NPC474061
Remote Similarity	0.6127	NPC227778
Remote Similarity	0.6124	NPC198336
Remote Similarity	0.6122	NPC114808
Remote Similarity	0.6121	NPC470099
Remote Similarity	0.6121	NPC470100
Remote Similarity	0.6121	NPC146724
Remote Similarity	0.612	NPC117899
Remote Similarity	0.6119	NPC19555
Remote Similarity	0.6117	NPC36868
Remote Similarity	0.6117	NPC471905
Remote Similarity	0.6117	NPC475957
Remote Similarity	0.6114	NPC12402
Remote Similarity	0.6108	NPC126676
Remote Similarity	0.6108	NPC469671
Remote Similarity	0.6105	NPC181560
Remote Similarity	0.6105	NPC169452
Remote Similarity	0.6103	NPC474499

Drug Structure

NPD4931 OpenBabel08211706322D 33 35 0 0 0 0 0 0 0 0999 V2000 0.9659 -2.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1305 -3.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 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 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 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 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 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 4.3301 1.5000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -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 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 N 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 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 O 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 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 26 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 27 1 0 0 0 0 19 26 2 3 0 0 0 19 28 1 0 0 0 0 20 29 2 0 0 0 0 20 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003449
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	437.12
ALogP	2.8752
MLogP	3
XLogP	6.92
HDA	4
HBD	3
Rotatable Bonds	13
TPSA	90.12
RO5 Violation	1