NPASS drugs

Drug Information

Drug ID:	NPD3298
Drug Name:	Nedocromil
Molecular Formula:	C19H17NO7
Canonical SMILES:	CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C(=O)O)C(=O)O
Standard InCHI:	InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)
Standard InCHIKey:	RQTOOFIXOKYGAN-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3298

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	276
0.1-0.2	1549
0.2-0.3	5675
0.3-0.4	7091
0.4-0.5	6556
0.5-0.6	8993
0.6-0.7	692
0.7-0.8	58
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	0.7822	NPC15987
Intermediate Similarity	0.7749	NPC127082
Intermediate Similarity	0.774	NPC116178
Intermediate Similarity	0.7711	NPC234933
Intermediate Similarity	0.7703	NPC217903
Intermediate Similarity	0.7677	NPC1820
Intermediate Similarity	0.7659	NPC301292
Intermediate Similarity	0.7659	NPC313112
Intermediate Similarity	0.7656	NPC305542
Intermediate Similarity	0.7619	NPC30749
Intermediate Similarity	0.7619	NPC321166
Intermediate Similarity	0.7606	NPC299582
Intermediate Similarity	0.7585	NPC198160
Intermediate Similarity	0.7523	NPC13249
Intermediate Similarity	0.75	NPC212123
Intermediate Similarity	0.75	NPC176113
Intermediate Similarity	0.7476	NPC288759
Intermediate Similarity	0.7463	NPC114039
Intermediate Similarity	0.7463	NPC206109
Intermediate Similarity	0.7454	NPC7560
Intermediate Similarity	0.7454	NPC329830
Intermediate Similarity	0.7415	NPC241263
Intermediate Similarity	0.7406	NPC127996
Intermediate Similarity	0.7381	NPC330683
Intermediate Similarity	0.7381	NPC329567
Intermediate Similarity	0.7358	NPC218303
Intermediate Similarity	0.7352	NPC122886
Intermediate Similarity	0.7311	NPC474366
Intermediate Similarity	0.729	NPC114468
Intermediate Similarity	0.7277	NPC220241
Intermediate Similarity	0.7277	NPC295479
Intermediate Similarity	0.7273	NPC41216
Intermediate Similarity	0.724	NPC285254
Intermediate Similarity	0.7235	NPC182853
Intermediate Similarity	0.7235	NPC134702
Intermediate Similarity	0.7215	NPC118189
Intermediate Similarity	0.7188	NPC204867
Intermediate Similarity	0.7184	NPC170333
Intermediate Similarity	0.7176	NPC2905
Intermediate Similarity	0.7176	NPC148391
Intermediate Similarity	0.715	NPC25961
Intermediate Similarity	0.7136	NPC76478
Intermediate Similarity	0.7136	NPC298320
Intermediate Similarity	0.713	NPC268223
Intermediate Similarity	0.7117	NPC115588
Intermediate Similarity	0.7101	NPC303214
Intermediate Similarity	0.71	NPC327005
Intermediate Similarity	0.7095	NPC232600
Intermediate Similarity	0.7078	NPC87560
Intermediate Similarity	0.7075	NPC87714
Intermediate Similarity	0.7075	NPC133156
Intermediate Similarity	0.7074	NPC151171
Intermediate Similarity	0.7073	NPC22476
Intermediate Similarity	0.7023	NPC475133
Intermediate Similarity	0.7005	NPC471825
Intermediate Similarity	0.7005	NPC119722
Intermediate Similarity	0.7	NPC77777
Intermediate Similarity	0.7	NPC195120
Remote Similarity	0.6987	NPC291173
Remote Similarity	0.6983	NPC469722
Remote Similarity	0.6965	NPC85613
Remote Similarity	0.6955	NPC126556
Remote Similarity	0.6937	NPC157983
Remote Similarity	0.6937	NPC118154
Remote Similarity	0.6931	NPC144691
Remote Similarity	0.693	NPC308943
Remote Similarity	0.6916	NPC268077
Remote Similarity	0.6916	NPC475147
Remote Similarity	0.6912	NPC269449
Remote Similarity	0.6908	NPC203628
Remote Similarity	0.6903	NPC470480
Remote Similarity	0.6889	NPC19175
Remote Similarity	0.6881	NPC5167
Remote Similarity	0.6878	NPC262725
Remote Similarity	0.6875	NPC148124
Remote Similarity	0.6866	NPC9475
Remote Similarity	0.6861	NPC476069
Remote Similarity	0.6849	NPC470481
Remote Similarity	0.6849	NPC470482
Remote Similarity	0.6834	NPC471604
Remote Similarity	0.683	NPC99724
Remote Similarity	0.683	NPC128476
Remote Similarity	0.6821	NPC93653
Remote Similarity	0.6816	NPC219397
Remote Similarity	0.6816	NPC222046
Remote Similarity	0.6802	NPC195636
Remote Similarity	0.6792	NPC17677
Remote Similarity	0.6791	NPC207971
Remote Similarity	0.6787	NPC298449
Remote Similarity	0.6787	NPC55470
Remote Similarity	0.6779	NPC474059
Remote Similarity	0.6774	NPC478075
Remote Similarity	0.6765	NPC309692
Remote Similarity	0.6757	NPC470002
Remote Similarity	0.6757	NPC470001
Remote Similarity	0.6754	NPC248903
Remote Similarity	0.6753	NPC185031
Remote Similarity	0.6743	NPC207873
Remote Similarity	0.6743	NPC100573
Remote Similarity	0.6743	NPC205926
Remote Similarity	0.6741	NPC288110
Remote Similarity	0.6728	NPC477161
Remote Similarity	0.6714	NPC100863
Remote Similarity	0.6711	NPC26928
Remote Similarity	0.6699	NPC45389
Remote Similarity	0.6698	NPC471489
Remote Similarity	0.6697	NPC222561
Remote Similarity	0.6683	NPC288305
Remote Similarity	0.6682	NPC478048
Remote Similarity	0.6681	NPC473458
Remote Similarity	0.6667	NPC28510
Remote Similarity	0.6667	NPC211215
Remote Similarity	0.6652	NPC180210
Remote Similarity	0.6652	NPC328856
Remote Similarity	0.6652	NPC478046
Remote Similarity	0.6652	NPC478047
Remote Similarity	0.6652	NPC321226
Remote Similarity	0.6652	NPC314914
Remote Similarity	0.6651	NPC314946
Remote Similarity	0.6637	NPC189661
Remote Similarity	0.6637	NPC174760
Remote Similarity	0.6637	NPC128115
Remote Similarity	0.6636	NPC112937
Remote Similarity	0.6636	NPC71124
Remote Similarity	0.6635	NPC150308
Remote Similarity	0.6634	NPC73280
Remote Similarity	0.6634	NPC283810
Remote Similarity	0.6634	NPC98416
Remote Similarity	0.6632	NPC129650
Remote Similarity	0.6624	NPC477395
Remote Similarity	0.6622	NPC284236
Remote Similarity	0.6622	NPC316368
Remote Similarity	0.6622	NPC10732
Remote Similarity	0.6619	NPC166979
Remote Similarity	0.6615	NPC242000
Remote Similarity	0.6614	NPC308197
Remote Similarity	0.6609	NPC471513
Remote Similarity	0.6608	NPC198503
Remote Similarity	0.6606	NPC476651
Remote Similarity	0.6602	NPC472163
Remote Similarity	0.6593	NPC37957
Remote Similarity	0.6593	NPC153923
Remote Similarity	0.6591	NPC90185
Remote Similarity	0.6584	NPC244543
Remote Similarity	0.6578	NPC169402
Remote Similarity	0.657	NPC470317
Remote Similarity	0.6569	NPC129578
Remote Similarity	0.6564	NPC170101
Remote Similarity	0.6558	NPC193906
Remote Similarity	0.6558	NPC218733
Remote Similarity	0.6558	NPC23080
Remote Similarity	0.6558	NPC138615
Remote Similarity	0.6558	NPC265642
Remote Similarity	0.6558	NPC132874
Remote Similarity	0.6553	NPC475685
Remote Similarity	0.6552	NPC477397
Remote Similarity	0.655	NPC94842
Remote Similarity	0.6544	NPC316164
Remote Similarity	0.654	NPC469437
Remote Similarity	0.6533	NPC199737
Remote Similarity	0.6528	NPC5374
Remote Similarity	0.6528	NPC207239
Remote Similarity	0.6526	NPC254957
Remote Similarity	0.6517	NPC476569
Remote Similarity	0.6514	NPC286135
Remote Similarity	0.6513	NPC211811
Remote Similarity	0.6512	NPC204580
Remote Similarity	0.6511	NPC160113
Remote Similarity	0.6511	NPC476220
Remote Similarity	0.6507	NPC49184
Remote Similarity	0.6502	NPC146418
Remote Similarity	0.6502	NPC220337
Remote Similarity	0.65	NPC246140
Remote Similarity	0.65	NPC195787
Remote Similarity	0.65	NPC477393
Remote Similarity	0.6494	NPC476436
Remote Similarity	0.6493	NPC162694
Remote Similarity	0.6491	NPC150239
Remote Similarity	0.649	NPC185172
Remote Similarity	0.6489	NPC116238
Remote Similarity	0.6488	NPC8467
Remote Similarity	0.6483	NPC154922
Remote Similarity	0.6481	NPC83019
Remote Similarity	0.6479	NPC473004
Remote Similarity	0.6476	NPC313582
Remote Similarity	0.6473	NPC107123
Remote Similarity	0.6471	NPC257266
Remote Similarity	0.6462	NPC5630
Remote Similarity	0.6462	NPC313293
Remote Similarity	0.6459	NPC298339
Remote Similarity	0.6456	NPC315631
Remote Similarity	0.6449	NPC94499
Remote Similarity	0.6446	NPC477396
Remote Similarity	0.6441	NPC257728
Remote Similarity	0.6429	NPC87413
Remote Similarity	0.6425	NPC474815
Remote Similarity	0.6422	NPC318183
Remote Similarity	0.6422	NPC67904
Remote Similarity	0.6421	NPC43477
Remote Similarity	0.6419	NPC469439

Drug Structure

NPD3298 OpenBabel08211703112D 29 31 0 0 0 0 0 0 0 0999 V2000 0.0000 1.0000 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 -0.8660 1.5000 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 -1.7321 1.0000 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 -4.3301 -1.5000 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 -1.7321 0.0000 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 -0.8660 -1.5000 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 -2.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 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 -5.1962 -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 -3.4641 -0.0000 0.0000 N 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 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 22 2 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 17 27 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001522
DrugBank	DB00716
ChEMBL	CHEMBL746
IUPHAR/BPS	7607
PharmaGKB	PA450601
KEGG Drug	D05129
PubChem CID	50294
ChEBI	7492
CAS Number	69049-73-6

Drug Properties

Molecular Weight	371.10
ALogP	-1.1411
MLogP	2.67
XLogP	2.761
HDA	7
HBD	2
Rotatable Bonds	9
TPSA	121.21
RO5 Violation	0