NPASS drugs

Drug Information

Drug ID:	NPD2746
Drug Name:
Molecular Formula:	C18H14ClN2O6S2
Canonical SMILES:	O=C(c1sccc1S(=O)(=O)N=c1o[n-]c(c1Cl)C)Cc1cc2OCOc2cc1C
Standard InCHI:	InChI=1S/C18H14ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7H,6,8H2,1-2H3/q-1
Standard InCHIKey:	HWVZSPDURCHCAX-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2746

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	293
0.1-0.2	1925
0.2-0.3	5697
0.3-0.4	8009
0.4-0.5	5849
0.5-0.6	8791
0.6-0.7	326
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	0.6868	NPC137920
Remote Similarity	0.6868	NPC86455
Remote Similarity	0.6868	NPC125134
Remote Similarity	0.6782	NPC286683
Remote Similarity	0.6758	NPC28398
Remote Similarity	0.6649	NPC46880
Remote Similarity	0.6633	NPC207721
Remote Similarity	0.6613	NPC327052
Remote Similarity	0.6613	NPC229787
Remote Similarity	0.6596	NPC181464
Remote Similarity	0.6595	NPC472564
Remote Similarity	0.6579	NPC58661
Remote Similarity	0.6561	NPC127827
Remote Similarity	0.6561	NPC24193
Remote Similarity	0.6528	NPC254163
Remote Similarity	0.6526	NPC475722
Remote Similarity	0.6515	NPC86469
Remote Similarity	0.651	NPC308555
Remote Similarity	0.6489	NPC87295
Remote Similarity	0.6484	NPC95485
Remote Similarity	0.6484	NPC88065
Remote Similarity	0.6484	NPC89504
Remote Similarity	0.648	NPC477705
Remote Similarity	0.648	NPC477694
Remote Similarity	0.6468	NPC308267
Remote Similarity	0.6464	NPC205915
Remote Similarity	0.6458	NPC104353
Remote Similarity	0.6458	NPC220577
Remote Similarity	0.6458	NPC118332
Remote Similarity	0.6455	NPC24257
Remote Similarity	0.6455	NPC153620
Remote Similarity	0.6449	NPC473803
Remote Similarity	0.6448	NPC230968
Remote Similarity	0.6448	NPC102260
Remote Similarity	0.6444	NPC477706
Remote Similarity	0.6443	NPC3273
Remote Similarity	0.644	NPC37220
Remote Similarity	0.6429	NPC110958
Remote Similarity	0.6429	NPC19890
Remote Similarity	0.642	NPC30216
Remote Similarity	0.641	NPC261484
Remote Similarity	0.6404	NPC64948
Remote Similarity	0.6402	NPC224687
Remote Similarity	0.6402	NPC296575
Remote Similarity	0.6398	NPC218092
Remote Similarity	0.6398	NPC162851
Remote Similarity	0.6398	NPC246474
Remote Similarity	0.6392	NPC54179
Remote Similarity	0.6384	NPC120066
Remote Similarity	0.6383	NPC469978
Remote Similarity	0.6379	NPC225245
Remote Similarity	0.6378	NPC470962
Remote Similarity	0.6378	NPC76458
Remote Similarity	0.6378	NPC474990
Remote Similarity	0.6378	NPC82733
Remote Similarity	0.6378	NPC19600
Remote Similarity	0.6377	NPC474009
Remote Similarity	0.6368	NPC67978
Remote Similarity	0.6368	NPC303581
Remote Similarity	0.6364	NPC239890
Remote Similarity	0.6364	NPC209411
Remote Similarity	0.6364	NPC109238
Remote Similarity	0.6364	NPC474691
Remote Similarity	0.6345	NPC68619
Remote Similarity	0.6345	NPC15764
Remote Similarity	0.6344	NPC223336
Remote Similarity	0.6332	NPC61141
Remote Similarity	0.6327	NPC301897
Remote Similarity	0.6327	NPC115123
Remote Similarity	0.6327	NPC239113
Remote Similarity	0.6327	NPC473900
Remote Similarity	0.6327	NPC261090
Remote Similarity	0.6327	NPC109765
Remote Similarity	0.6321	NPC234152
Remote Similarity	0.6321	NPC163002
Remote Similarity	0.6313	NPC474770
Remote Similarity	0.6313	NPC139876
Remote Similarity	0.6313	NPC65784
Remote Similarity	0.6313	NPC218471
Remote Similarity	0.6313	NPC239818
Remote Similarity	0.63	NPC475865
Remote Similarity	0.6296	NPC15743
Remote Similarity	0.6294	NPC202495
Remote Similarity	0.6283	NPC25496
Remote Similarity	0.6281	NPC309335
Remote Similarity	0.6281	NPC15212
Remote Similarity	0.6281	NPC99968
Remote Similarity	0.6281	NPC296540
Remote Similarity	0.6276	NPC234730
Remote Similarity	0.6269	NPC187923
Remote Similarity	0.6263	NPC125713
Remote Similarity	0.6263	NPC325122
Remote Similarity	0.6256	NPC68882
Remote Similarity	0.6256	NPC148497
Remote Similarity	0.6256	NPC153008
Remote Similarity	0.625	NPC301641
Remote Similarity	0.625	NPC472885
Remote Similarity	0.625	NPC45404
Remote Similarity	0.625	NPC80241
Remote Similarity	0.625	NPC19948
Remote Similarity	0.625	NPC470088
Remote Similarity	0.625	NPC40654
Remote Similarity	0.625	NPC262804
Remote Similarity	0.6244	NPC121400
Remote Similarity	0.6243	NPC141817
Remote Similarity	0.6243	NPC176030
Remote Similarity	0.6243	NPC80928
Remote Similarity	0.6243	NPC192597
Remote Similarity	0.6243	NPC229218
Remote Similarity	0.6243	NPC169214
Remote Similarity	0.6237	NPC166184
Remote Similarity	0.6231	NPC78944
Remote Similarity	0.623	NPC153453
Remote Similarity	0.6224	NPC478213
Remote Similarity	0.6223	NPC282291
Remote Similarity	0.6223	NPC166137
Remote Similarity	0.6222	NPC177167
Remote Similarity	0.6218	NPC472567
Remote Similarity	0.6218	NPC478189
Remote Similarity	0.6216	NPC204592
Remote Similarity	0.6216	NPC38101
Remote Similarity	0.6215	NPC256167
Remote Similarity	0.6211	NPC191158
Remote Similarity	0.6211	NPC177644
Remote Similarity	0.6209	NPC66905
Remote Similarity	0.62	NPC258322
Remote Similarity	0.62	NPC191352
Remote Similarity	0.6198	NPC88345
Remote Similarity	0.6198	NPC153644
Remote Similarity	0.619	NPC176586
Remote Similarity	0.619	NPC210354
Remote Similarity	0.619	NPC104956
Remote Similarity	0.6188	NPC477884
Remote Similarity	0.6186	NPC475170
Remote Similarity	0.6181	NPC475095
Remote Similarity	0.6181	NPC474043
Remote Similarity	0.6178	NPC474158
Remote Similarity	0.6178	NPC472836
Remote Similarity	0.6173	NPC104728
Remote Similarity	0.6173	NPC292460
Remote Similarity	0.6173	NPC35544
Remote Similarity	0.617	NPC470855
Remote Similarity	0.6169	NPC22130
Remote Similarity	0.6169	NPC198796
Remote Similarity	0.6169	NPC76687
Remote Similarity	0.6169	NPC116838
Remote Similarity	0.6167	NPC154275
Remote Similarity	0.6162	NPC155063
Remote Similarity	0.6162	NPC477380
Remote Similarity	0.6158	NPC474288
Remote Similarity	0.6154	NPC472884
Remote Similarity	0.6154	NPC476748
Remote Similarity	0.6154	NPC474975
Remote Similarity	0.615	NPC470637
Remote Similarity	0.615	NPC14022
Remote Similarity	0.615	NPC131557
Remote Similarity	0.615	NPC145990
Remote Similarity	0.6146	NPC189054
Remote Similarity	0.6146	NPC193779
Remote Similarity	0.6146	NPC30890
Remote Similarity	0.6142	NPC57211
Remote Similarity	0.6142	NPC244371
Remote Similarity	0.6142	NPC279930
Remote Similarity	0.6138	NPC51681
Remote Similarity	0.6136	NPC344161
Remote Similarity	0.6134	NPC262455
Remote Similarity	0.6134	NPC177476
Remote Similarity	0.6133	NPC223807
Remote Similarity	0.6133	NPC32163
Remote Similarity	0.6133	NPC158737
Remote Similarity	0.6133	NPC16651
Remote Similarity	0.6131	NPC477885
Remote Similarity	0.6131	NPC258644
Remote Similarity	0.6131	NPC310206
Remote Similarity	0.6126	NPC475000
Remote Similarity	0.6126	NPC218841
Remote Similarity	0.6126	NPC474036
Remote Similarity	0.6126	NPC92693
Remote Similarity	0.6124	NPC83511
Remote Similarity	0.6124	NPC149571
Remote Similarity	0.6122	NPC279061
Remote Similarity	0.6117	NPC178290
Remote Similarity	0.6117	NPC46947
Remote Similarity	0.6117	NPC475964
Remote Similarity	0.6117	NPC233780
Remote Similarity	0.6117	NPC178737
Remote Similarity	0.6114	NPC161544
Remote Similarity	0.6114	NPC65574
Remote Similarity	0.6114	NPC304687
Remote Similarity	0.6114	NPC476336
Remote Similarity	0.6114	NPC104024
Remote Similarity	0.6114	NPC101755
Remote Similarity	0.6114	NPC141440
Remote Similarity	0.6114	NPC80230
Remote Similarity	0.6111	NPC478238
Remote Similarity	0.6111	NPC17348
Remote Similarity	0.6111	NPC284353
Remote Similarity	0.6108	NPC473463
Remote Similarity	0.6105	NPC40237
Remote Similarity	0.6105	NPC151423

Drug Structure

NPD2746 OpenBabel08211702552D 29 32 0 0 0 0 0 0 0 0999 V2000 2.9190 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 -2.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6132 0.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 1.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7576 1.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6622 0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 -1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3564 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1485 1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.5878 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 -3.1637 -0.2274 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8364 -2.4487 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 0.3006 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 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 0.9163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0145 2.4990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -1.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 S 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 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 28 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 10 16 2 0 0 0 0 10 20 1 0 0 0 0 12 17 1 0 0 0 0 12 22 2 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 28 1 0 0 0 0 18 21 2 3 0 0 0 18 27 1 0 0 0 0 20 27 1 0 0 0 0 21 29 1 0 0 0 0 23 29 2 0 0 0 0 24 29 2 0 0 0 0 M CHG 1 20 -1 M END $$$$

External Identifiers

TTD	DCL000593
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11477084
ChEBI
CAS Number

Drug Properties

Molecular Weight	453.00
ALogP	0.5258
MLogP	2.23
XLogP	2.741
HDA	4
HBD	0
Rotatable Bonds	8
TPSA	127.88
RO5 Violation	0