NPASS drugs

Drug Information

Drug ID:	NPD7539
Drug Name:
Molecular Formula:	C31H27BrO3S
Canonical SMILES:	OC(=O)[C@H](Oc1c(C)cc(cc1C)c1c2ccccc2c(c2c1c(C)c(s2)C)Br)Cc1ccccc1
Standard InCHI:	InChI=1S/C31H27BrO3S/c1-17-14-22(15-18(2)29(17)35-25(31(33)34)16-21-10-6-5-7-11-21)27-23-12-8-9-13-24(23)28(32)30-26(27)19(3)20(4)36-30/h5-15,25H,16H2,1-4H3,(H,33,34)/t25-/m1/s1
Standard InCHIKey:	FONCZICQWCUXEB-RUZDIDTESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7539

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	327
0.1-0.2	1558
0.2-0.3	3332
0.3-0.4	9916
0.4-0.5	4872
0.5-0.6	10280
0.6-0.7	605
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	0.6769	NPC41689
Remote Similarity	0.6736	NPC145990
Remote Similarity	0.6615	NPC478159
Remote Similarity	0.6615	NPC478161
Remote Similarity	0.6526	NPC261322
Remote Similarity	0.651	NPC44606
Remote Similarity	0.65	NPC475976
Remote Similarity	0.6497	NPC472206
Remote Similarity	0.6495	NPC474777
Remote Similarity	0.6489	NPC478166
Remote Similarity	0.6486	NPC29599
Remote Similarity	0.6462	NPC143328
Remote Similarity	0.6449	NPC473803
Remote Similarity	0.6447	NPC216916
Remote Similarity	0.6436	NPC129930
Remote Similarity	0.6436	NPC474075
Remote Similarity	0.6436	NPC292712
Remote Similarity	0.6436	NPC20114
Remote Similarity	0.6436	NPC471920
Remote Similarity	0.6436	NPC471922
Remote Similarity	0.6436	NPC290038
Remote Similarity	0.6436	NPC471921
Remote Similarity	0.6436	NPC312006
Remote Similarity	0.6436	NPC114550
Remote Similarity	0.6429	NPC471541
Remote Similarity	0.6421	NPC478163
Remote Similarity	0.6418	NPC41494
Remote Similarity	0.6418	NPC186100
Remote Similarity	0.6418	NPC216403
Remote Similarity	0.641	NPC288353
Remote Similarity	0.64	NPC255787
Remote Similarity	0.6387	NPC471852
Remote Similarity	0.6387	NPC95526
Remote Similarity	0.6386	NPC265563
Remote Similarity	0.6386	NPC304125
Remote Similarity	0.6382	NPC223006
Remote Similarity	0.6382	NPC134047
Remote Similarity	0.6382	NPC308156
Remote Similarity	0.6382	NPC272750
Remote Similarity	0.6382	NPC45943
Remote Similarity	0.6382	NPC173729
Remote Similarity	0.6378	NPC123153
Remote Similarity	0.6373	NPC306011
Remote Similarity	0.6373	NPC472838
Remote Similarity	0.6373	NPC470667
Remote Similarity	0.6373	NPC186800
Remote Similarity	0.6368	NPC469521
Remote Similarity	0.6364	NPC186228
Remote Similarity	0.6364	NPC186033
Remote Similarity	0.6359	NPC149571
Remote Similarity	0.6359	NPC184485
Remote Similarity	0.6359	NPC88739
Remote Similarity	0.6354	NPC235033
Remote Similarity	0.6354	NPC85059
Remote Similarity	0.6354	NPC73132
Remote Similarity	0.6354	NPC471235
Remote Similarity	0.6345	NPC472299
Remote Similarity	0.6339	NPC141023
Remote Similarity	0.6332	NPC144557
Remote Similarity	0.6332	NPC174311
Remote Similarity	0.6332	NPC55121
Remote Similarity	0.6328	NPC111088
Remote Similarity	0.6327	NPC7059
Remote Similarity	0.6324	NPC184624
Remote Similarity	0.6324	NPC186647
Remote Similarity	0.6321	NPC475718
Remote Similarity	0.6319	NPC189482
Remote Similarity	0.6318	NPC291742
Remote Similarity	0.6313	NPC65784
Remote Similarity	0.6311	NPC35266
Remote Similarity	0.6305	NPC52598
Remote Similarity	0.6305	NPC313304
Remote Similarity	0.6302	NPC7398
Remote Similarity	0.6302	NPC474556
Remote Similarity	0.6302	NPC472839
Remote Similarity	0.6298	NPC249425
Remote Similarity	0.6296	NPC158871
Remote Similarity	0.6293	NPC193377
Remote Similarity	0.629	NPC265335
Remote Similarity	0.6287	NPC470566
Remote Similarity	0.6287	NPC215802
Remote Similarity	0.6287	NPC167231
Remote Similarity	0.6283	NPC39361
Remote Similarity	0.6281	NPC177100
Remote Similarity	0.6281	NPC139540
Remote Similarity	0.628	NPC161609
Remote Similarity	0.628	NPC275690
Remote Similarity	0.6278	NPC217431
Remote Similarity	0.6276	NPC125709
Remote Similarity	0.6276	NPC292385
Remote Similarity	0.6269	NPC118000
Remote Similarity	0.6269	NPC162976
Remote Similarity	0.6269	NPC472298
Remote Similarity	0.6269	NPC205501
Remote Similarity	0.6263	NPC8389
Remote Similarity	0.6263	NPC472836
Remote Similarity	0.6256	NPC473095
Remote Similarity	0.6256	NPC470567
Remote Similarity	0.6256	NPC115203
Remote Similarity	0.6256	NPC205721
Remote Similarity	0.6256	NPC473096
Remote Similarity	0.625	NPC326278
Remote Similarity	0.625	NPC213122
Remote Similarity	0.625	NPC184269
Remote Similarity	0.625	NPC192258
Remote Similarity	0.625	NPC475996
Remote Similarity	0.625	NPC22130
Remote Similarity	0.625	NPC116838
Remote Similarity	0.625	NPC476200
Remote Similarity	0.625	NPC469472
Remote Similarity	0.6244	NPC55463
Remote Similarity	0.6244	NPC165483
Remote Similarity	0.6244	NPC166116
Remote Similarity	0.6238	NPC471923
Remote Similarity	0.6238	NPC293312
Remote Similarity	0.6237	NPC295977
Remote Similarity	0.6237	NPC58310
Remote Similarity	0.6232	NPC47191
Remote Similarity	0.6231	NPC79571
Remote Similarity	0.623	NPC73656
Remote Similarity	0.6225	NPC180768
Remote Similarity	0.6225	NPC91043
Remote Similarity	0.6219	NPC277618
Remote Similarity	0.6218	NPC127827
Remote Similarity	0.6212	NPC299094
Remote Similarity	0.6212	NPC296044
Remote Similarity	0.6212	NPC38980
Remote Similarity	0.6212	NPC167098
Remote Similarity	0.6212	NPC10051
Remote Similarity	0.6211	NPC160378
Remote Similarity	0.6211	NPC474599
Remote Similarity	0.6211	NPC472840
Remote Similarity	0.6209	NPC475102
Remote Similarity	0.6207	NPC475453
Remote Similarity	0.6207	NPC473094
Remote Similarity	0.6207	NPC473531
Remote Similarity	0.6205	NPC189773
Remote Similarity	0.6205	NPC115869
Remote Similarity	0.6205	NPC474442
Remote Similarity	0.6205	NPC48671
Remote Similarity	0.6203	NPC202260
Remote Similarity	0.6203	NPC24635
Remote Similarity	0.62	NPC92589
Remote Similarity	0.62	NPC200331
Remote Similarity	0.62	NPC469889
Remote Similarity	0.6198	NPC246229
Remote Similarity	0.6198	NPC191899
Remote Similarity	0.6196	NPC202743
Remote Similarity	0.6195	NPC477529
Remote Similarity	0.6193	NPC3898
Remote Similarity	0.619	NPC167045
Remote Similarity	0.619	NPC114120
Remote Similarity	0.6188	NPC222531
Remote Similarity	0.6186	NPC472837
Remote Similarity	0.6186	NPC475722
Remote Similarity	0.6184	NPC312630
Remote Similarity	0.6184	NPC324220
Remote Similarity	0.6178	NPC308006
Remote Similarity	0.6178	NPC91694
Remote Similarity	0.6178	NPC300603
Remote Similarity	0.6178	NPC114513
Remote Similarity	0.6178	NPC471305
Remote Similarity	0.6178	NPC245522
Remote Similarity	0.6178	NPC86069
Remote Similarity	0.6176	NPC476279
Remote Similarity	0.6176	NPC217378
Remote Similarity	0.6173	NPC65591
Remote Similarity	0.6173	NPC178574
Remote Similarity	0.6173	NPC105942
Remote Similarity	0.6173	NPC10429
Remote Similarity	0.6173	NPC60211
Remote Similarity	0.6173	NPC205392
Remote Similarity	0.617	NPC79372
Remote Similarity	0.6169	NPC19948
Remote Similarity	0.6166	NPC472339
Remote Similarity	0.6166	NPC469425
Remote Similarity	0.6162	NPC300776
Remote Similarity	0.6162	NPC109765
Remote Similarity	0.6162	NPC176814
Remote Similarity	0.6162	NPC324117
Remote Similarity	0.6162	NPC5310
Remote Similarity	0.6162	NPC239113
Remote Similarity	0.6162	NPC115123
Remote Similarity	0.6162	NPC4982
Remote Similarity	0.6162	NPC68779
Remote Similarity	0.6158	NPC82330
Remote Similarity	0.6154	NPC477683
Remote Similarity	0.6154	NPC118033
Remote Similarity	0.6154	NPC300329
Remote Similarity	0.6154	NPC13282
Remote Similarity	0.6154	NPC477682
Remote Similarity	0.615	NPC301089
Remote Similarity	0.615	NPC470810
Remote Similarity	0.6146	NPC88896
Remote Similarity	0.6146	NPC287884
Remote Similarity	0.6146	NPC24435
Remote Similarity	0.6146	NPC8704
Remote Similarity	0.6145	NPC89630
Remote Similarity	0.6142	NPC179170
Remote Similarity	0.6142	NPC88958

Drug Structure

NPD7539 OpenBabel08211712022D 37 41 0 0 1 0 0 0 0 0999 V2000 2.3902 5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1222 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5863 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7203 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5863 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8543 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7203 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9882 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8543 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9882 3.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8543 4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 0.9781 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.7203 3.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8543 5.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1222 4.4781 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 4.9882 5.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 23 2 0 0 0 0 13 24 2 0 0 0 0 14 17 1 0 0 0 0 14 22 2 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 17 29 2 0 0 0 0 18 29 1 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 36 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 16 1 1 0 0 0 25 31 1 0 0 0 0 25 35 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 28 30 2 0 0 0 0 28 32 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC007812
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	157049
ChEBI
CAS Number

Drug Properties

Molecular Weight	558.09
ALogP	3.3563
MLogP	4.32
XLogP	10.602
HDA	2
HBD	1
Rotatable Bonds	12
TPSA	74.77
RO5 Violation	1