NPASS drugs

Drug Information

Drug ID:	NPD5872
Drug Name:	BMS-210285
Molecular Formula:	C24H25ClF2N2O5S
Canonical SMILES:	FC(Oc1ccc(cc1)[C@@H](Cc1cccc(c1)Cl)NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)F
Standard InCHI:	InChI=1S/C24H25ClF2N2O5S/c1-35(32,33)29-21-13-17(7-10-22(21)30)23(31)14-28-20(12-15-3-2-4-18(25)11-15)16-5-8-19(9-6-16)34-24(26)27/h2-11,13,20,23-24,28-31H,12,14H2,1H3/t20-,23+/m1/s1
Standard InCHIKey:	DSEGFUSAJVUFLK-OFNKIYASSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5872

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	258
0.1-0.2	1690
0.2-0.3	9748
0.3-0.4	3579
0.4-0.5	11356
0.5-0.6	3872
0.6-0.7	387
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	0.6944	NPC314113
Remote Similarity	0.6802	NPC473432
Remote Similarity	0.6769	NPC195392
Remote Similarity	0.6754	NPC160931
Remote Similarity	0.6754	NPC37205
Remote Similarity	0.6748	NPC78284
Remote Similarity	0.6702	NPC207824
Remote Similarity	0.6702	NPC60538
Remote Similarity	0.6633	NPC209377
Remote Similarity	0.6632	NPC76213
Remote Similarity	0.6632	NPC277669
Remote Similarity	0.6599	NPC193853
Remote Similarity	0.6599	NPC56887
Remote Similarity	0.6599	NPC223077
Remote Similarity	0.6592	NPC313466
Remote Similarity	0.6562	NPC10730
Remote Similarity	0.6562	NPC10875
Remote Similarity	0.6553	NPC295287
Remote Similarity	0.6553	NPC320088
Remote Similarity	0.6546	NPC79328
Remote Similarity	0.6526	NPC214368
Remote Similarity	0.6522	NPC474059
Remote Similarity	0.6517	NPC66341
Remote Similarity	0.6517	NPC192135
Remote Similarity	0.6517	NPC477020
Remote Similarity	0.65	NPC26240
Remote Similarity	0.65	NPC477562
Remote Similarity	0.65	NPC69712
Remote Similarity	0.6493	NPC314948
Remote Similarity	0.6488	NPC476575
Remote Similarity	0.6488	NPC313886
Remote Similarity	0.6482	NPC150879
Remote Similarity	0.6477	NPC2295
Remote Similarity	0.6477	NPC477564
Remote Similarity	0.6468	NPC108434
Remote Similarity	0.6468	NPC475215
Remote Similarity	0.6465	NPC134858
Remote Similarity	0.6465	NPC208280
Remote Similarity	0.6456	NPC33902
Remote Similarity	0.6456	NPC276674
Remote Similarity	0.6435	NPC473422
Remote Similarity	0.6432	NPC81247
Remote Similarity	0.6432	NPC476573
Remote Similarity	0.6432	NPC35627
Remote Similarity	0.6429	NPC117717
Remote Similarity	0.6418	NPC109925
Remote Similarity	0.6415	NPC478049
Remote Similarity	0.6414	NPC238430
Remote Similarity	0.6414	NPC233650
Remote Similarity	0.641	NPC29647
Remote Similarity	0.6402	NPC185838
Remote Similarity	0.64	NPC210140
Remote Similarity	0.6393	NPC477160
Remote Similarity	0.639	NPC474507
Remote Similarity	0.6387	NPC147390
Remote Similarity	0.6387	NPC135538
Remote Similarity	0.6387	NPC24233
Remote Similarity	0.6387	NPC428
Remote Similarity	0.6387	NPC476571
Remote Similarity	0.6387	NPC246587
Remote Similarity	0.6382	NPC284183
Remote Similarity	0.6382	NPC4138
Remote Similarity	0.6382	NPC169743
Remote Similarity	0.6382	NPC121275
Remote Similarity	0.6378	NPC231862
Remote Similarity	0.6374	NPC208757
Remote Similarity	0.6368	NPC245974
Remote Similarity	0.6364	NPC204179
Remote Similarity	0.6346	NPC232872
Remote Similarity	0.6345	NPC7393
Remote Similarity	0.6345	NPC59028
Remote Similarity	0.6345	NPC221864
Remote Similarity	0.6345	NPC92191
Remote Similarity	0.6341	NPC190461
Remote Similarity	0.6335	NPC179825
Remote Similarity	0.6335	NPC321505
Remote Similarity	0.6335	NPC191376
Remote Similarity	0.6329	NPC248642
Remote Similarity	0.6329	NPC275132
Remote Similarity	0.6324	NPC329969
Remote Similarity	0.6323	NPC189661
Remote Similarity	0.6316	NPC477186
Remote Similarity	0.6313	NPC205255
Remote Similarity	0.6313	NPC119649
Remote Similarity	0.6313	NPC230956
Remote Similarity	0.6313	NPC235143
Remote Similarity	0.6313	NPC271388
Remote Similarity	0.6311	NPC126284
Remote Similarity	0.6311	NPC267408
Remote Similarity	0.6311	NPC119068
Remote Similarity	0.6311	NPC40496
Remote Similarity	0.6298	NPC156576
Remote Similarity	0.6298	NPC135772
Remote Similarity	0.6293	NPC148709
Remote Similarity	0.6293	NPC173416
Remote Similarity	0.6293	NPC476577
Remote Similarity	0.6292	NPC307020
Remote Similarity	0.6292	NPC328267
Remote Similarity	0.6287	NPC225381
Remote Similarity	0.6281	NPC80759
Remote Similarity	0.6281	NPC79402
Remote Similarity	0.628	NPC476574
Remote Similarity	0.628	NPC257269
Remote Similarity	0.628	NPC155442
Remote Similarity	0.628	NPC312918
Remote Similarity	0.628	NPC477561
Remote Similarity	0.628	NPC230276
Remote Similarity	0.6275	NPC2314
Remote Similarity	0.6275	NPC285941
Remote Similarity	0.6263	NPC247298
Remote Similarity	0.6263	NPC294249
Remote Similarity	0.6263	NPC57105
Remote Similarity	0.6256	NPC206372
Remote Similarity	0.6256	NPC82457
Remote Similarity	0.6256	NPC203424
Remote Similarity	0.6256	NPC274661
Remote Similarity	0.6256	NPC48490
Remote Similarity	0.6256	NPC11296
Remote Similarity	0.6256	NPC175890
Remote Similarity	0.625	NPC1229
Remote Similarity	0.625	NPC475393
Remote Similarity	0.625	NPC476151
Remote Similarity	0.625	NPC324144
Remote Similarity	0.6244	NPC170503
Remote Similarity	0.6244	NPC126519
Remote Similarity	0.6244	NPC203784
Remote Similarity	0.6244	NPC477558
Remote Similarity	0.6239	NPC469594
Remote Similarity	0.6238	NPC81218
Remote Similarity	0.6238	NPC117188
Remote Similarity	0.6238	NPC145832
Remote Similarity	0.6238	NPC306555
Remote Similarity	0.6238	NPC205421
Remote Similarity	0.6238	NPC12053
Remote Similarity	0.6238	NPC158376
Remote Similarity	0.6238	NPC474931
Remote Similarity	0.6237	NPC88249
Remote Similarity	0.6237	NPC192768
Remote Similarity	0.6237	NPC151895
Remote Similarity	0.6237	NPC220858
Remote Similarity	0.6237	NPC97221
Remote Similarity	0.6231	NPC205167
Remote Similarity	0.6226	NPC475754
Remote Similarity	0.6226	NPC60295
Remote Similarity	0.6226	NPC191132
Remote Similarity	0.6225	NPC168153
Remote Similarity	0.6223	NPC323123
Remote Similarity	0.6219	NPC306843
Remote Similarity	0.6219	NPC78222
Remote Similarity	0.6219	NPC136508
Remote Similarity	0.6219	NPC196447
Remote Similarity	0.6219	NPC477563
Remote Similarity	0.6219	NPC96603
Remote Similarity	0.6219	NPC253043
Remote Similarity	0.6219	NPC212794
Remote Similarity	0.6219	NPC13504
Remote Similarity	0.6212	NPC306366
Remote Similarity	0.621	NPC87714
Remote Similarity	0.621	NPC470484
Remote Similarity	0.6209	NPC474904
Remote Similarity	0.6207	NPC73280
Remote Similarity	0.6202	NPC469829
Remote Similarity	0.6201	NPC255253
Remote Similarity	0.6193	NPC249797
Remote Similarity	0.6193	NPC469817
Remote Similarity	0.6193	NPC189266
Remote Similarity	0.6193	NPC184026
Remote Similarity	0.6193	NPC39701
Remote Similarity	0.6193	NPC204828
Remote Similarity	0.6193	NPC193949
Remote Similarity	0.6193	NPC207757
Remote Similarity	0.6193	NPC110416
Remote Similarity	0.6193	NPC295691
Remote Similarity	0.6193	NPC2413
Remote Similarity	0.6193	NPC127674
Remote Similarity	0.6193	NPC172765
Remote Similarity	0.6193	NPC5238
Remote Similarity	0.6193	NPC276588
Remote Similarity	0.6193	NPC80129
Remote Similarity	0.6193	NPC54379
Remote Similarity	0.6193	NPC187022
Remote Similarity	0.6193	NPC278799
Remote Similarity	0.619	NPC328750
Remote Similarity	0.619	NPC213206
Remote Similarity	0.619	NPC188163
Remote Similarity	0.619	NPC204546
Remote Similarity	0.619	NPC474915
Remote Similarity	0.6188	NPC256012
Remote Similarity	0.6188	NPC42549
Remote Similarity	0.6188	NPC268503
Remote Similarity	0.6188	NPC317272
Remote Similarity	0.6188	NPC250846
Remote Similarity	0.6188	NPC240841
Remote Similarity	0.6186	NPC477565
Remote Similarity	0.6186	NPC103379
Remote Similarity	0.6182	NPC246140
Remote Similarity	0.6182	NPC195787
Remote Similarity	0.6179	NPC470483
Remote Similarity	0.6176	NPC152212
Remote Similarity	0.6175	NPC25897

Drug Structure

NPD5872 OpenBabel08211708292D 39 41 0 0 1 0 0 0 0 0999 V2000 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -4.3301 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 -8.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 -4.3301 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 -7.0000 -5.1962 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 -2.5000 -0.8660 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 -6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 -3.4641 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 -7.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -3.4641 0.0000 C 0 0 2 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 -1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 -6.0622 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.0000 -5.1962 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -11.5000 -4.3301 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -2.5981 0.0000 N 0 0 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 0.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 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 -10.0000 -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 -6.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 15 1 0 0 0 0 4 18 2 0 0 0 0 5 8 1 0 0 0 0 5 16 2 0 0 0 0 6 9 2 0 0 0 0 6 16 1 0 0 0 0 7 10 2 0 0 0 0 7 17 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 28 1 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 19 34 1 0 0 0 0 20 12 1 6 0 0 0 20 28 1 0 0 0 0 21 22 2 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 14 1 6 0 0 0 23 31 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 34 1 0 0 0 0 28 36 1 0 0 0 0 29 35 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 32 35 2 0 0 0 0 33 35 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015633
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	526.11
ALogP	-0.6876
MLogP	2.89
XLogP	5.369
HDA	5
HBD	4
Rotatable Bonds	17
TPSA	116.27
RO5 Violation	2