NPASS drugs

Drug Information

Drug ID:	NPD2782
Drug Name:
Molecular Formula:	C18H15NO8S2
Canonical SMILES:	[O-]S(=O)(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OS(=O)(=O)[O-]
Standard InCHI:	InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)/p-2
Standard InCHIKey:	UJIDKYTZIQTXPM-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2782

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	389
0.1-0.2	2225
0.2-0.3	10138
0.3-0.4	5291
0.4-0.5	9299
0.5-0.6	2070
0.6-0.7	1275
0.7-0.8	197
0.8-0.85	6
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	0.8182	NPC133140
Intermediate Similarity	0.8182	NPC195268
Intermediate Similarity	0.8072	NPC471178
Intermediate Similarity	0.8061	NPC471177
Intermediate Similarity	0.8061	NPC59779
Intermediate Similarity	0.8061	NPC124542
Intermediate Similarity	0.7904	NPC473057
Intermediate Similarity	0.7877	NPC324149
Intermediate Similarity	0.7824	NPC473764
Intermediate Similarity	0.7824	NPC314940
Intermediate Similarity	0.7814	NPC476582
Intermediate Similarity	0.7814	NPC4071
Intermediate Similarity	0.7814	NPC476578
Intermediate Similarity	0.7798	NPC97367
Intermediate Similarity	0.7778	NPC99666
Intermediate Similarity	0.7772	NPC477019
Intermediate Similarity	0.7746	NPC224764
Intermediate Similarity	0.7735	NPC329541
Intermediate Similarity	0.7706	NPC108469
Intermediate Similarity	0.7701	NPC16452
Intermediate Similarity	0.7701	NPC476581
Intermediate Similarity	0.7701	NPC36229
Intermediate Similarity	0.7676	NPC234197
Intermediate Similarity	0.7667	NPC3715
Intermediate Similarity	0.7665	NPC26850
Intermediate Similarity	0.7657	NPC42979
Intermediate Similarity	0.7633	NPC177404
Intermediate Similarity	0.7614	NPC271792
Intermediate Similarity	0.7606	NPC470500
Intermediate Similarity	0.7586	NPC312872
Intermediate Similarity	0.7572	NPC252590
Intermediate Similarity	0.7564	NPC256893
Intermediate Similarity	0.7556	NPC46580
Intermediate Similarity	0.7543	NPC203754
Intermediate Similarity	0.7543	NPC150048
Intermediate Similarity	0.754	NPC31930
Intermediate Similarity	0.7527	NPC287437
Intermediate Similarity	0.7526	NPC313189
Intermediate Similarity	0.7526	NPC135549
Intermediate Similarity	0.7513	NPC285558
Intermediate Similarity	0.75	NPC290689
Intermediate Similarity	0.7471	NPC25899
Intermediate Similarity	0.746	NPC53144
Intermediate Similarity	0.7444	NPC314002
Intermediate Similarity	0.743	NPC220765
Intermediate Similarity	0.7427	NPC48192
Intermediate Similarity	0.7423	NPC171409
Intermediate Similarity	0.7423	NPC112206
Intermediate Similarity	0.7423	NPC202605
Intermediate Similarity	0.7423	NPC53069
Intermediate Similarity	0.7423	NPC202768
Intermediate Similarity	0.7423	NPC96405
Intermediate Similarity	0.7423	NPC296482
Intermediate Similarity	0.7419	NPC77555
Intermediate Similarity	0.7409	NPC470020
Intermediate Similarity	0.7389	NPC204717
Intermediate Similarity	0.7385	NPC236668
Intermediate Similarity	0.7382	NPC323345
Intermediate Similarity	0.7382	NPC470164
Intermediate Similarity	0.7381	NPC26872
Intermediate Similarity	0.7374	NPC206201
Intermediate Similarity	0.7374	NPC470474
Intermediate Similarity	0.7362	NPC60553
Intermediate Similarity	0.7354	NPC232727
Intermediate Similarity	0.7347	NPC146976
Intermediate Similarity	0.7333	NPC251160
Intermediate Similarity	0.733	NPC475070
Intermediate Similarity	0.733	NPC47059
Intermediate Similarity	0.733	NPC165349
Intermediate Similarity	0.733	NPC274291
Intermediate Similarity	0.733	NPC471294
Intermediate Similarity	0.733	NPC329708
Intermediate Similarity	0.733	NPC264166
Intermediate Similarity	0.733	NPC118832
Intermediate Similarity	0.7329	NPC314102
Intermediate Similarity	0.7329	NPC251722
Intermediate Similarity	0.7326	NPC267928
Intermediate Similarity	0.7326	NPC224928
Intermediate Similarity	0.732	NPC167860
Intermediate Similarity	0.732	NPC123976
Intermediate Similarity	0.7316	NPC211813
Intermediate Similarity	0.7308	NPC171171
Intermediate Similarity	0.7306	NPC477111
Intermediate Similarity	0.7303	NPC184964
Intermediate Similarity	0.7303	NPC96890
Intermediate Similarity	0.7292	NPC477113
Intermediate Similarity	0.7287	NPC192315
Intermediate Similarity	0.7285	NPC91958
Intermediate Similarity	0.7283	NPC159319
Intermediate Similarity	0.7268	NPC174758
Intermediate Similarity	0.7253	NPC295158
Intermediate Similarity	0.7249	NPC476167
Intermediate Similarity	0.7236	NPC473822
Intermediate Similarity	0.7232	NPC259545
Intermediate Similarity	0.7231	NPC5145
Intermediate Similarity	0.7231	NPC188420
Intermediate Similarity	0.7231	NPC85273
Intermediate Similarity	0.7228	NPC296527
Intermediate Similarity	0.7225	NPC315214
Intermediate Similarity	0.7225	NPC47298
Intermediate Similarity	0.7222	NPC168486
Intermediate Similarity	0.7222	NPC222592
Intermediate Similarity	0.7219	NPC146724
Intermediate Similarity	0.7216	NPC476518
Intermediate Similarity	0.7213	NPC204385
Intermediate Similarity	0.7211	NPC176538
Intermediate Similarity	0.7209	NPC84508
Intermediate Similarity	0.7204	NPC471448
Intermediate Similarity	0.7204	NPC56170
Intermediate Similarity	0.7189	NPC76748
Intermediate Similarity	0.7188	NPC475774
Intermediate Similarity	0.7188	NPC200836
Intermediate Similarity	0.7186	NPC161292
Intermediate Similarity	0.7186	NPC220523
Intermediate Similarity	0.7184	NPC32028
Intermediate Similarity	0.7181	NPC473053
Intermediate Similarity	0.7178	NPC169433
Intermediate Similarity	0.7175	NPC121658
Intermediate Similarity	0.7175	NPC14651
Intermediate Similarity	0.7168	NPC131718
Intermediate Similarity	0.7167	NPC232340
Intermediate Similarity	0.7166	NPC106937
Intermediate Similarity	0.7166	NPC307963
Intermediate Similarity	0.7164	NPC174049
Intermediate Similarity	0.7161	NPC46358
Intermediate Similarity	0.7159	NPC44161
Intermediate Similarity	0.7151	NPC92111
Intermediate Similarity	0.7143	NPC156704
Intermediate Similarity	0.7143	NPC90229
Intermediate Similarity	0.7135	NPC63562
Intermediate Similarity	0.7128	NPC82548
Intermediate Similarity	0.7128	NPC18348
Intermediate Similarity	0.7127	NPC478032
Intermediate Similarity	0.7125	NPC324611
Intermediate Similarity	0.7121	NPC271215
Intermediate Similarity	0.7121	NPC266931
Intermediate Similarity	0.7121	NPC149471
Intermediate Similarity	0.712	NPC19872
Intermediate Similarity	0.7119	NPC126481
Intermediate Similarity	0.7114	NPC213530
Intermediate Similarity	0.7114	NPC193267
Intermediate Similarity	0.7107	NPC208284
Intermediate Similarity	0.7102	NPC98187
Intermediate Similarity	0.71	NPC27041
Intermediate Similarity	0.7098	NPC245816
Intermediate Similarity	0.7098	NPC476138
Intermediate Similarity	0.7094	NPC16352
Intermediate Similarity	0.7094	NPC122463
Intermediate Similarity	0.7091	NPC245657
Intermediate Similarity	0.709	NPC251090
Intermediate Similarity	0.7089	NPC471311
Intermediate Similarity	0.7089	NPC471313
Intermediate Similarity	0.7086	NPC102423
Intermediate Similarity	0.7086	NPC118511
Intermediate Similarity	0.7085	NPC237740
Intermediate Similarity	0.7085	NPC235076
Intermediate Similarity	0.7074	NPC289786
Intermediate Similarity	0.7074	NPC473821
Intermediate Similarity	0.7074	NPC198673
Intermediate Similarity	0.7073	NPC214980
Intermediate Similarity	0.7072	NPC72980
Intermediate Similarity	0.707	NPC151489
Intermediate Similarity	0.7062	NPC63751
Intermediate Similarity	0.7059	NPC143603
Intermediate Similarity	0.7053	NPC78767
Intermediate Similarity	0.7053	NPC473814
Intermediate Similarity	0.7053	NPC74153
Intermediate Similarity	0.7052	NPC129721
Intermediate Similarity	0.7052	NPC269919
Intermediate Similarity	0.7052	NPC132680
Intermediate Similarity	0.705	NPC170114
Intermediate Similarity	0.705	NPC274982
Intermediate Similarity	0.705	NPC477110
Intermediate Similarity	0.7049	NPC133306
Intermediate Similarity	0.7049	NPC48938
Intermediate Similarity	0.7044	NPC473317
Intermediate Similarity	0.7041	NPC287208
Intermediate Similarity	0.7039	NPC111624
Intermediate Similarity	0.7037	NPC93390
Intermediate Similarity	0.7037	NPC326634
Intermediate Similarity	0.7031	NPC329747
Intermediate Similarity	0.703	NPC316811
Intermediate Similarity	0.703	NPC32002
Intermediate Similarity	0.703	NPC315348
Intermediate Similarity	0.703	NPC280853
Intermediate Similarity	0.7026	NPC175602
Intermediate Similarity	0.7021	NPC114335
Intermediate Similarity	0.7021	NPC141915
Intermediate Similarity	0.7021	NPC280964
Intermediate Similarity	0.7018	NPC153769
Intermediate Similarity	0.7017	NPC151939
Intermediate Similarity	0.7016	NPC168911
Intermediate Similarity	0.7015	NPC476041
Intermediate Similarity	0.7015	NPC304926
Intermediate Similarity	0.7011	NPC284559
Intermediate Similarity	0.7011	NPC207851
Intermediate Similarity	0.7011	NPC284678
Intermediate Similarity	0.701	NPC470501
Intermediate Similarity	0.701	NPC210434
Intermediate Similarity	0.7006	NPC41717

Drug Structure

NPD2782 OpenBabel08211702552D 29 31 0 0 0 0 0 0 0 0999 V2000 1.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 5 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 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6340 2.0981 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 3.0981 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 7.0000 3.4641 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 7.5000 2.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 12 1 0 0 0 0 3 17 2 0 0 0 0 4 8 1 0 0 0 0 4 13 2 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 16 1 0 0 0 0 12 19 2 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 28 1 0 0 0 0 21 28 2 0 0 0 0 22 28 2 0 0 0 0 23 29 1 0 0 0 0 24 29 2 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 M CHG 2 20 -1 23 -1 M END $$$$

External Identifiers

TTD	DNAP001697
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	68654
ChEBI
CAS Number

Drug Properties

Molecular Weight	435.01
ALogP	-2.3753
MLogP	2.23
XLogP	1.736
HDA	7
HBD	0
Rotatable Bonds	9
TPSA	162.51
RO5 Violation	0