NPASS drugs

Drug Information

Drug ID:	NPD7540
Drug Name:
Molecular Formula:	C31H27F3N4O3S2
Canonical SMILES:	O[C@H](c1cccnc1)CNCCc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)c1scc(n1)c1ccc(cc1)C(F)(F)F
Standard InCHI:	InChI=1S/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
Standard InCHIKey:	MSOUIIHPMJCUNI-LJAQVGFWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7540

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	441
0.1-0.2	4289
0.2-0.3	12755
0.3-0.4	9255
0.4-0.5	2086
0.5-0.6	1658
0.6-0.7	403
0.7-0.8	3
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	0.7143	NPC216221
Intermediate Similarity	0.71	NPC77022
Intermediate Similarity	0.7013	NPC149014
Remote Similarity	0.6995	NPC163055
Remote Similarity	0.697	NPC173344
Remote Similarity	0.6887	NPC248454
Remote Similarity	0.6872	NPC323927
Remote Similarity	0.687	NPC470504
Remote Similarity	0.6856	NPC5145
Remote Similarity	0.6837	NPC48938
Remote Similarity	0.6822	NPC249662
Remote Similarity	0.6822	NPC164228
Remote Similarity	0.6807	NPC153467
Remote Similarity	0.6804	NPC95783
Remote Similarity	0.6784	NPC470500
Remote Similarity	0.6783	NPC147810
Remote Similarity	0.6745	NPC313791
Remote Similarity	0.6724	NPC110602
Remote Similarity	0.6724	NPC75726
Remote Similarity	0.6724	NPC31385
Remote Similarity	0.6711	NPC470505
Remote Similarity	0.6699	NPC102423
Remote Similarity	0.6682	NPC150048
Remote Similarity	0.6682	NPC203754
Remote Similarity	0.6652	NPC193370
Remote Similarity	0.6651	NPC59269
Remote Similarity	0.6623	NPC193761
Remote Similarity	0.6621	NPC15102
Remote Similarity	0.6609	NPC124636
Remote Similarity	0.6604	NPC63751
Remote Similarity	0.6603	NPC131718
Remote Similarity	0.6594	NPC143325
Remote Similarity	0.6592	NPC324149
Remote Similarity	0.6571	NPC63279
Remote Similarity	0.6568	NPC477110
Remote Similarity	0.6555	NPC135141
Remote Similarity	0.6555	NPC92796
Remote Similarity	0.6553	NPC216713
Remote Similarity	0.6552	NPC314957
Remote Similarity	0.6545	NPC297642
Remote Similarity	0.6544	NPC215795
Remote Similarity	0.6544	NPC176199
Remote Similarity	0.654	NPC311276
Remote Similarity	0.652	NPC39092
Remote Similarity	0.6518	NPC99666
Remote Similarity	0.6509	NPC175916
Remote Similarity	0.6507	NPC469308
Remote Similarity	0.6507	NPC469762
Remote Similarity	0.6498	NPC68354
Remote Similarity	0.6498	NPC151939
Remote Similarity	0.6488	NPC98371
Remote Similarity	0.6488	NPC313884
Remote Similarity	0.6484	NPC314394
Remote Similarity	0.6481	NPC66699
Remote Similarity	0.6479	NPC54988
Remote Similarity	0.6476	NPC230869
Remote Similarity	0.6476	NPC272483
Remote Similarity	0.6463	NPC165743
Remote Similarity	0.6462	NPC40779
Remote Similarity	0.646	NPC294693
Remote Similarity	0.6459	NPC469785
Remote Similarity	0.6447	NPC265576
Remote Similarity	0.6442	NPC161108
Remote Similarity	0.6438	NPC300688
Remote Similarity	0.6425	NPC284678
Remote Similarity	0.6422	NPC475070
Remote Similarity	0.6416	NPC474177
Remote Similarity	0.6411	NPC24802
Remote Similarity	0.6406	NPC37423
Remote Similarity	0.6406	NPC275305
Remote Similarity	0.6402	NPC79386
Remote Similarity	0.6402	NPC98187
Remote Similarity	0.6402	NPC49954
Remote Similarity	0.6402	NPC160105
Remote Similarity	0.6402	NPC474561
Remote Similarity	0.6396	NPC49051
Remote Similarity	0.6389	NPC158129
Remote Similarity	0.6389	NPC470498
Remote Similarity	0.6388	NPC133366
Remote Similarity	0.6385	NPC78375
Remote Similarity	0.6385	NPC469813
Remote Similarity	0.6385	NPC476446
Remote Similarity	0.6382	NPC477175
Remote Similarity	0.6382	NPC470730
Remote Similarity	0.638	NPC19679
Remote Similarity	0.6368	NPC279918
Remote Similarity	0.6364	NPC470502
Remote Similarity	0.6359	NPC314603
Remote Similarity	0.6359	NPC34508
Remote Similarity	0.6356	NPC475969
Remote Similarity	0.6356	NPC475859
Remote Similarity	0.6352	NPC285558
Remote Similarity	0.6346	NPC105818
Remote Similarity	0.6346	NPC24678
Remote Similarity	0.6343	NPC476103
Remote Similarity	0.634	NPC477111
Remote Similarity	0.6339	NPC46580
Remote Similarity	0.6339	NPC317030
Remote Similarity	0.6338	NPC282231
Remote Similarity	0.6337	NPC470501
Remote Similarity	0.6336	NPC328596
Remote Similarity	0.6336	NPC328318
Remote Similarity	0.6335	NPC233936
Remote Similarity	0.6333	NPC472285
Remote Similarity	0.6332	NPC77555
Remote Similarity	0.633	NPC189812
Remote Similarity	0.633	NPC329688
Remote Similarity	0.6329	NPC208284
Remote Similarity	0.6329	NPC471957
Remote Similarity	0.6325	NPC477113
Remote Similarity	0.6325	NPC475288
Remote Similarity	0.6323	NPC314002
Remote Similarity	0.6323	NPC62510
Remote Similarity	0.6318	NPC153400
Remote Similarity	0.6316	NPC470729
Remote Similarity	0.6316	NPC477176
Remote Similarity	0.6316	NPC470823
Remote Similarity	0.6311	NPC159856
Remote Similarity	0.6311	NPC321708
Remote Similarity	0.6311	NPC470503
Remote Similarity	0.6306	NPC472109
Remote Similarity	0.6306	NPC472110
Remote Similarity	0.6306	NPC220765
Remote Similarity	0.6304	NPC478030
Remote Similarity	0.6304	NPC102008
Remote Similarity	0.6298	NPC473362
Remote Similarity	0.6298	NPC166492
Remote Similarity	0.6296	NPC201700
Remote Similarity	0.6295	NPC474707
Remote Similarity	0.6295	NPC171171
Remote Similarity	0.6292	NPC251936
Remote Similarity	0.6291	NPC215584
Remote Similarity	0.6291	NPC44773
Remote Similarity	0.629	NPC474877
Remote Similarity	0.629	NPC477177
Remote Similarity	0.6286	NPC469763
Remote Similarity	0.6286	NPC469760
Remote Similarity	0.6286	NPC25008
Remote Similarity	0.6286	NPC469765
Remote Similarity	0.6286	NPC469786
Remote Similarity	0.6286	NPC19170
Remote Similarity	0.6286	NPC259644
Remote Similarity	0.6286	NPC73952
Remote Similarity	0.6281	NPC213530
Remote Similarity	0.6281	NPC193267
Remote Similarity	0.6278	NPC204717
Remote Similarity	0.6273	NPC96890
Remote Similarity	0.6273	NPC326575
Remote Similarity	0.6273	NPC161242
Remote Similarity	0.6267	NPC204565
Remote Similarity	0.6267	NPC194411
Remote Similarity	0.6266	NPC476874
Remote Similarity	0.6266	NPC476041
Remote Similarity	0.6266	NPC304926
Remote Similarity	0.6261	NPC229332
Remote Similarity	0.6256	NPC212376
Remote Similarity	0.6256	NPC211572
Remote Similarity	0.6256	NPC75540
Remote Similarity	0.6256	NPC80597
Remote Similarity	0.6256	NPC70922
Remote Similarity	0.6255	NPC478028
Remote Similarity	0.625	NPC478157
Remote Similarity	0.625	NPC303820
Remote Similarity	0.625	NPC23420
Remote Similarity	0.625	NPC106771
Remote Similarity	0.625	NPC205254
Remote Similarity	0.6244	NPC42979
Remote Similarity	0.6244	NPC270009
Remote Similarity	0.6239	NPC173028
Remote Similarity	0.6239	NPC65215
Remote Similarity	0.6238	NPC470233
Remote Similarity	0.6235	NPC476492
Remote Similarity	0.6234	NPC192315
Remote Similarity	0.6234	NPC212213
Remote Similarity	0.6234	NPC471603
Remote Similarity	0.6234	NPC131887
Remote Similarity	0.6233	NPC194640
Remote Similarity	0.6232	NPC314372
Remote Similarity	0.623	NPC471506
Remote Similarity	0.6227	NPC224764
Remote Similarity	0.6226	NPC141353
Remote Similarity	0.6223	NPC52909
Remote Similarity	0.6223	NPC94211
Remote Similarity	0.6223	NPC475935
Remote Similarity	0.6221	NPC317430
Remote Similarity	0.622	NPC245348
Remote Similarity	0.622	NPC476818
Remote Similarity	0.6218	NPC475422
Remote Similarity	0.6217	NPC242209
Remote Similarity	0.6216	NPC168486
Remote Similarity	0.6216	NPC222592
Remote Similarity	0.621	NPC297862
Remote Similarity	0.6209	NPC325903
Remote Similarity	0.6208	NPC475602
Remote Similarity	0.6207	NPC476167
Remote Similarity	0.6206	NPC478029
Remote Similarity	0.6205	NPC207851
Remote Similarity	0.6204	NPC471178
Remote Similarity	0.6203	NPC475024
Remote Similarity	0.62	NPC256893

Drug Structure

NPD7540 OpenBabel08211712022D 46 50 0 0 1 0 0 0 0 0999 V2000 2.5981 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5000 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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2614 -0.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2433 -2.0823 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 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0704 -1.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0523 -2.6701 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 0.8660 2.5000 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 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3479 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9659 -2.2634 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 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7749 -2.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7694 -2.9557 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.3627 -2.0421 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.6704 -3.8457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 8.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 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 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 0.8090 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 1.7321 4.0000 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 0.0000 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 16 1 0 0 0 0 2 24 1 0 0 0 0 3 11 1 0 0 0 0 3 21 2 0 0 0 0 4 12 2 0 0 0 0 4 21 1 0 0 0 0 5 9 1 0 0 0 0 5 22 2 0 0 0 0 6 10 2 0 0 0 0 6 22 1 0 0 0 0 7 13 1 0 0 0 0 7 23 2 0 0 0 0 8 14 2 0 0 0 0 8 23 1 0 0 0 0 9 25 2 0 0 0 0 10 25 1 0 0 0 0 11 26 2 0 0 0 0 12 26 1 0 0 0 0 13 27 2 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 35 2 0 0 0 0 17 36 1 0 0 0 0 18 24 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 28 2 0 0 0 0 20 42 1 0 0 0 0 22 28 1 0 0 0 0 23 30 1 0 0 0 0 24 29 1 0 0 0 0 25 31 1 0 0 0 0 26 38 1 0 0 0 0 27 43 1 0 0 0 0 28 37 1 0 0 0 0 29 19 1 6 0 0 0 29 39 1 0 0 0 0 30 37 2 0 0 0 0 30 42 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 36 44 1 0 0 0 0 38 43 1 0 0 0 0 38 45 1 0 0 0 0 39 46 1 0 0 0 0 40 43 2 0 0 0 0 41 43 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC010594
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3038499
ChEBI
CAS Number

Drug Properties

Molecular Weight	624.15
ALogP	0.0999
MLogP	3.55
XLogP	7.209
HDA	7
HBD	3
Rotatable Bonds	16
TPSA	140.83
RO5 Violation	2