NPASS drugs

Drug Information

Drug ID:	NPD3297
Drug Name:	Nedocromil Sodium
Molecular Formula:	C19H17NO7.2Na
Canonical SMILES:	CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C(=O)[O-])C(=O)[O-].[Na+].[Na+]
Standard InCHI:	InChI=1S/C19H17NO7.2Na/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);;/q;2*+1/p-2
Standard InCHIKey:	JQEKDNLKIVGXAU-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3297

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	316
0.1-0.2	1971
0.2-0.3	6950
0.3-0.4	5761
0.4-0.5	7377
0.5-0.6	7988
0.6-0.7	469
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	0.7817	NPC234933
Intermediate Similarity	0.7814	NPC299582
Intermediate Similarity	0.7784	NPC1820
Intermediate Similarity	0.7672	NPC127082
Intermediate Similarity	0.7662	NPC15987
Intermediate Similarity	0.7512	NPC241263
Intermediate Similarity	0.75	NPC305542
Intermediate Similarity	0.75	NPC301292
Intermediate Similarity	0.75	NPC313112
Intermediate Similarity	0.75	NPC116178
Intermediate Similarity	0.7464	NPC30749
Intermediate Similarity	0.7464	NPC217903
Intermediate Similarity	0.7464	NPC321166
Intermediate Similarity	0.7427	NPC198160
Intermediate Similarity	0.7402	NPC288759
Intermediate Similarity	0.7387	NPC206109
Intermediate Similarity	0.7387	NPC114039
Intermediate Similarity	0.7373	NPC13249
Intermediate Similarity	0.7366	NPC41216
Intermediate Similarity	0.7346	NPC176113
Intermediate Similarity	0.7343	NPC212123
Intermediate Similarity	0.7286	NPC218303
Intermediate Similarity	0.7251	NPC127996
Intermediate Similarity	0.7225	NPC330683
Intermediate Similarity	0.7225	NPC329567
Intermediate Similarity	0.7222	NPC7560
Intermediate Similarity	0.7222	NPC329830
Intermediate Similarity	0.7217	NPC268223
Intermediate Similarity	0.7202	NPC122886
Intermediate Similarity	0.7202	NPC115588
Intermediate Similarity	0.7164	NPC22476
Intermediate Similarity	0.7163	NPC195120
Intermediate Similarity	0.7163	NPC87560
Intermediate Similarity	0.7156	NPC474366
Intermediate Similarity	0.7136	NPC114468
Intermediate Similarity	0.7123	NPC295479
Intermediate Similarity	0.7123	NPC220241
Intermediate Similarity	0.7109	NPC475133
Intermediate Similarity	0.7105	NPC204867
Intermediate Similarity	0.7103	NPC148391
Intermediate Similarity	0.7097	NPC157983
Intermediate Similarity	0.7097	NPC118154
Intermediate Similarity	0.7095	NPC308943
Intermediate Similarity	0.7094	NPC471825
Intermediate Similarity	0.7083	NPC77777
Intermediate Similarity	0.7083	NPC134702
Intermediate Similarity	0.7083	NPC182853
Intermediate Similarity	0.7056	NPC85613
Intermediate Similarity	0.7056	NPC5167
Intermediate Similarity	0.7056	NPC298320
Intermediate Similarity	0.7024	NPC170333
Intermediate Similarity	0.7023	NPC2905
Intermediate Similarity	0.7014	NPC285254
Intermediate Similarity	0.7004	NPC151171
Intermediate Similarity	0.7	NPC268077
Intermediate Similarity	0.7	NPC93653
Intermediate Similarity	0.7	NPC87714
Intermediate Similarity	0.7	NPC475147
Remote Similarity	0.6986	NPC118189
Remote Similarity	0.6944	NPC55470
Remote Similarity	0.6942	NPC303214
Remote Similarity	0.6941	NPC476069
Remote Similarity	0.6938	NPC232600
Remote Similarity	0.6935	NPC327005
Remote Similarity	0.6923	NPC471604
Remote Similarity	0.6919	NPC133156
Remote Similarity	0.6916	NPC25961
Remote Similarity	0.6909	NPC76478
Remote Similarity	0.6881	NPC195636
Remote Similarity	0.6872	NPC207971
Remote Similarity	0.6863	NPC45389
Remote Similarity	0.6854	NPC222561
Remote Similarity	0.6845	NPC144691
Remote Similarity	0.684	NPC469722
Remote Similarity	0.6808	NPC477161
Remote Similarity	0.6794	NPC100863
Remote Similarity	0.6794	NPC112937
Remote Similarity	0.6784	NPC9475
Remote Similarity	0.6774	NPC119722
Remote Similarity	0.6769	NPC291173
Remote Similarity	0.6766	NPC288305
Remote Similarity	0.6748	NPC203628
Remote Similarity	0.6727	NPC126556
Remote Similarity	0.6727	NPC169402
Remote Similarity	0.6717	NPC73280
Remote Similarity	0.6716	NPC283810
Remote Similarity	0.6714	NPC71124
Remote Similarity	0.6703	NPC308197
Remote Similarity	0.6702	NPC242000
Remote Similarity	0.6699	NPC166979
Remote Similarity	0.6699	NPC474059
Remote Similarity	0.6698	NPC478075
Remote Similarity	0.6697	NPC10732
Remote Similarity	0.6683	NPC254957
Remote Similarity	0.6683	NPC472163
Remote Similarity	0.6682	NPC470002
Remote Similarity	0.6682	NPC269449
Remote Similarity	0.6682	NPC198503
Remote Similarity	0.6682	NPC470001
Remote Similarity	0.6681	NPC470480
Remote Similarity	0.6667	NPC19175
Remote Similarity	0.6667	NPC205926
Remote Similarity	0.6667	NPC219397
Remote Similarity	0.6667	NPC222046
Remote Similarity	0.6652	NPC148124
Remote Similarity	0.6651	NPC146418
Remote Similarity	0.6636	NPC116238
Remote Similarity	0.6636	NPC298449
Remote Similarity	0.6635	NPC193906
Remote Similarity	0.6635	NPC23080
Remote Similarity	0.6634	NPC262725
Remote Similarity	0.6621	NPC470482
Remote Similarity	0.6621	NPC470481
Remote Similarity	0.6607	NPC128476
Remote Similarity	0.6607	NPC99724
Remote Similarity	0.6604	NPC5374
Remote Similarity	0.6601	NPC309692
Remote Similarity	0.6599	NPC476569
Remote Similarity	0.6592	NPC288110
Remote Similarity	0.659	NPC100573
Remote Similarity	0.659	NPC207873
Remote Similarity	0.6585	NPC49184
Remote Similarity	0.658	NPC476220
Remote Similarity	0.658	NPC160113
Remote Similarity	0.6564	NPC476436
Remote Similarity	0.6562	NPC174760
Remote Similarity	0.6561	NPC189661
Remote Similarity	0.6557	NPC17677
Remote Similarity	0.6555	NPC473004
Remote Similarity	0.6553	NPC150308
Remote Similarity	0.6552	NPC154922
Remote Similarity	0.6537	NPC185031
Remote Similarity	0.6535	NPC473458
Remote Similarity	0.6535	NPC248903
Remote Similarity	0.653	NPC476651
Remote Similarity	0.652	NPC28368
Remote Similarity	0.6518	NPC153923
Remote Similarity	0.6518	NPC37957
Remote Similarity	0.6515	NPC244543
Remote Similarity	0.6507	NPC28510
Remote Similarity	0.6495	NPC67904
Remote Similarity	0.6491	NPC26928
Remote Similarity	0.6471	NPC98416
Remote Similarity	0.6471	NPC35680
Remote Similarity	0.6471	NPC308137
Remote Similarity	0.6471	NPC310211
Remote Similarity	0.6468	NPC4687
Remote Similarity	0.6468	NPC304837
Remote Similarity	0.6468	NPC476258
Remote Similarity	0.6465	NPC471489
Remote Similarity	0.6465	NPC153631
Remote Similarity	0.6463	NPC471513
Remote Similarity	0.6462	NPC477258
Remote Similarity	0.6458	NPC129650
Remote Similarity	0.6457	NPC478048
Remote Similarity	0.645	NPC211215
Remote Similarity	0.6447	NPC231924
Remote Similarity	0.6438	NPC90185
Remote Similarity	0.6429	NPC301163
Remote Similarity	0.6429	NPC57512
Remote Similarity	0.6429	NPC314914
Remote Similarity	0.6429	NPC478046
Remote Similarity	0.6429	NPC321226
Remote Similarity	0.6429	NPC328856
Remote Similarity	0.6429	NPC478047
Remote Similarity	0.6429	NPC180210
Remote Similarity	0.6425	NPC220337
Remote Similarity	0.6425	NPC211811
Remote Similarity	0.6422	NPC246140
Remote Similarity	0.6422	NPC476429
Remote Similarity	0.6422	NPC314946
Remote Similarity	0.6422	NPC287152
Remote Similarity	0.6422	NPC195787
Remote Similarity	0.6416	NPC128115
Remote Similarity	0.6415	NPC230313
Remote Similarity	0.6414	NPC113455
Remote Similarity	0.6414	NPC477395
Remote Similarity	0.6408	NPC470317
Remote Similarity	0.6407	NPC477397
Remote Similarity	0.6404	NPC227683
Remote Similarity	0.6404	NPC8467
Remote Similarity	0.6404	NPC94842
Remote Similarity	0.6404	NPC129578
Remote Similarity	0.6402	NPC218733
Remote Similarity	0.6402	NPC132874
Remote Similarity	0.6402	NPC265642
Remote Similarity	0.6402	NPC138615
Remote Similarity	0.64	NPC316368
Remote Similarity	0.64	NPC284236
Remote Similarity	0.6396	NPC159815
Remote Similarity	0.6394	NPC116007
Remote Similarity	0.639	NPC475685
Remote Similarity	0.639	NPC222524
Remote Similarity	0.6381	NPC469437
Remote Similarity	0.6381	NPC473569
Remote Similarity	0.6373	NPC315631
Remote Similarity	0.6364	NPC199737
Remote Similarity	0.6364	NPC21425
Remote Similarity	0.6364	NPC257763
Remote Similarity	0.636	NPC477393

Drug Structure

NPD3297 OpenBabel08211703112D 29 29 0 0 0 0 0 0 0 0999 V2000 6.5622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.1603 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.2942 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 -2.2570 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -6.0000 0.0000 Na 0 3 0 0 0 15 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 M CHG 4 24 -1 25 -1 28 1 29 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	369.08
ALogP	-2.4967
MLogP	2.67
XLogP	1.799
HDA	7
HBD	0
Rotatable Bonds	9
TPSA	126.87
RO5 Violation	0