NPASS drugs

Drug Information

Drug ID:	NPD7407
Drug Name:	FR-172357
Molecular Formula:	C30H28BrCl2N5O4
Canonical SMILES:	OC(=NCC(=O)N(c1ccc(c(c1Cl)COc1cccn2c1nc(c2Br)C)Cl)C)/C=C/c1ccc(cc1)C(=O)N(C)C
Standard InCHI:	InChI=1S/C30H28BrCl2N5O4/c1-18-28(31)38-15-5-6-24(29(38)35-18)42-17-21-22(32)12-13-23(27(21)33)37(4)26(40)16-34-25(39)14-9-19-7-10-20(11-8-19)30(41)36(2)3/h5-15H,16-17H2,1-4H3,(H,34,39)/b14-9+
Standard InCHIKey:	NDOBHDUXUJNXHX-NTEUORMPSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7407

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	525
0.1-0.2	4608
0.2-0.3	8511
0.3-0.4	11825
0.4-0.5	3682
0.5-0.6	1569
0.6-0.7	169
0.7-0.8	1
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	0.7538	NPC471614
Remote Similarity	0.6941	NPC242923
Remote Similarity	0.6758	NPC287208
Remote Similarity	0.6716	NPC115595
Remote Similarity	0.6692	NPC308906
Remote Similarity	0.6642	NPC141053
Remote Similarity	0.6566	NPC168209
Remote Similarity	0.6559	NPC161801
Remote Similarity	0.6537	NPC472435
Remote Similarity	0.6528	NPC197141
Remote Similarity	0.6519	NPC186351
Remote Similarity	0.6507	NPC160666
Remote Similarity	0.6494	NPC179896
Remote Similarity	0.6493	NPC243633
Remote Similarity	0.6493	NPC175150
Remote Similarity	0.6487	NPC228206
Remote Similarity	0.6487	NPC472434
Remote Similarity	0.6486	NPC30540
Remote Similarity	0.6469	NPC472436
Remote Similarity	0.6461	NPC9482
Remote Similarity	0.6442	NPC315804
Remote Similarity	0.6442	NPC313804
Remote Similarity	0.6431	NPC216612
Remote Similarity	0.6417	NPC280638
Remote Similarity	0.6411	NPC74619
Remote Similarity	0.641	NPC116622
Remote Similarity	0.6397	NPC257851
Remote Similarity	0.6396	NPC472031
Remote Similarity	0.6396	NPC472067
Remote Similarity	0.6396	NPC472066
Remote Similarity	0.6385	NPC472259
Remote Similarity	0.6376	NPC258048
Remote Similarity	0.6374	NPC82548
Remote Similarity	0.6373	NPC56271
Remote Similarity	0.6364	NPC196718
Remote Similarity	0.6354	NPC150447
Remote Similarity	0.635	NPC174672
Remote Similarity	0.634	NPC471603
Remote Similarity	0.6338	NPC26543
Remote Similarity	0.6337	NPC187145
Remote Similarity	0.6335	NPC316224
Remote Similarity	0.6325	NPC472068
Remote Similarity	0.6304	NPC102593
Remote Similarity	0.6304	NPC267928
Remote Similarity	0.6296	NPC323969
Remote Similarity	0.6292	NPC50562
Remote Similarity	0.6288	NPC174758
Remote Similarity	0.6285	NPC53534
Remote Similarity	0.6279	NPC239954
Remote Similarity	0.6277	NPC477795
Remote Similarity	0.6277	NPC477806
Remote Similarity	0.6277	NPC477805
Remote Similarity	0.6277	NPC75179
Remote Similarity	0.6277	NPC157931
Remote Similarity	0.6277	NPC477796
Remote Similarity	0.6272	NPC285343
Remote Similarity	0.6269	NPC67658
Remote Similarity	0.6267	NPC152620
Remote Similarity	0.6266	NPC116701
Remote Similarity	0.6263	NPC148889
Remote Similarity	0.6263	NPC77101
Remote Similarity	0.6259	NPC182222
Remote Similarity	0.625	NPC198673
Remote Similarity	0.6241	NPC295452
Remote Similarity	0.6241	NPC72905
Remote Similarity	0.6241	NPC171393
Remote Similarity	0.6231	NPC50511
Remote Similarity	0.6223	NPC220852
Remote Similarity	0.6223	NPC329631
Remote Similarity	0.6221	NPC475774
Remote Similarity	0.6216	NPC168911
Remote Similarity	0.6214	NPC240384
Remote Similarity	0.6209	NPC260434
Remote Similarity	0.6208	NPC177996
Remote Similarity	0.6208	NPC147983
Remote Similarity	0.6207	NPC63109
Remote Similarity	0.6202	NPC137353
Remote Similarity	0.6199	NPC250178
Remote Similarity	0.6196	NPC471762
Remote Similarity	0.6192	NPC101350
Remote Similarity	0.6187	NPC200553
Remote Similarity	0.6187	NPC279189
Remote Similarity	0.6185	NPC12100
Remote Similarity	0.617	NPC477590
Remote Similarity	0.617	NPC477586
Remote Similarity	0.617	NPC477588
Remote Similarity	0.617	NPC477585
Remote Similarity	0.6169	NPC19872
Remote Similarity	0.6167	NPC51854
Remote Similarity	0.6162	NPC291609
Remote Similarity	0.6159	NPC323244
Remote Similarity	0.6157	NPC235685
Remote Similarity	0.6154	NPC474916
Remote Similarity	0.6154	NPC212213
Remote Similarity	0.6151	NPC315062
Remote Similarity	0.6148	NPC99891
Remote Similarity	0.6148	NPC274982
Remote Similarity	0.6148	NPC62995
Remote Similarity	0.6143	NPC316411
Remote Similarity	0.614	NPC208522
Remote Similarity	0.6137	NPC314954
Remote Similarity	0.6137	NPC66777
Remote Similarity	0.6134	NPC476287
Remote Similarity	0.6132	NPC9729
Remote Similarity	0.6132	NPC63971
Remote Similarity	0.6132	NPC91868
Remote Similarity	0.6127	NPC124300
Remote Similarity	0.6125	NPC27041
Remote Similarity	0.6121	NPC162002
Remote Similarity	0.6109	NPC122436
Remote Similarity	0.6105	NPC142385
Remote Similarity	0.6103	NPC314882
Remote Similarity	0.6099	NPC477587
Remote Similarity	0.6099	NPC477589
Remote Similarity	0.6099	NPC28945
Remote Similarity	0.609	NPC243850
Remote Similarity	0.609	NPC316403
Remote Similarity	0.6085	NPC174489
Remote Similarity	0.6082	NPC113369
Remote Similarity	0.6082	NPC470020
Remote Similarity	0.6081	NPC48317
Remote Similarity	0.6075	NPC478006
Remote Similarity	0.6074	NPC117980
Remote Similarity	0.6074	NPC236668
Remote Similarity	0.6071	NPC473186
Remote Similarity	0.6071	NPC244897
Remote Similarity	0.6071	NPC328924
Remote Similarity	0.6071	NPC49547
Remote Similarity	0.6065	NPC103687
Remote Similarity	0.6065	NPC470018
Remote Similarity	0.6065	NPC132631
Remote Similarity	0.6063	NPC310618
Remote Similarity	0.6061	NPC227824
Remote Similarity	0.6061	NPC211813
Remote Similarity	0.6061	NPC57398
Remote Similarity	0.6058	NPC54066
Remote Similarity	0.6053	NPC472286
Remote Similarity	0.6053	NPC472287
Remote Similarity	0.6052	NPC146976
Remote Similarity	0.6052	NPC477979
Remote Similarity	0.6051	NPC130570
Remote Similarity	0.6044	NPC314270
Remote Similarity	0.6043	NPC192712
Remote Similarity	0.6043	NPC74575
Remote Similarity	0.6042	NPC26641
Remote Similarity	0.604	NPC478010
Remote Similarity	0.604	NPC478009
Remote Similarity	0.6038	NPC200836
Remote Similarity	0.6038	NPC476138
Remote Similarity	0.6038	NPC245816
Remote Similarity	0.6037	NPC26679
Remote Similarity	0.6037	NPC118940
Remote Similarity	0.6036	NPC119006
Remote Similarity	0.6036	NPC267853
Remote Similarity	0.6033	NPC196449
Remote Similarity	0.6033	NPC314222
Remote Similarity	0.603	NPC193238
Remote Similarity	0.6029	NPC471615
Remote Similarity	0.6029	NPC322064
Remote Similarity	0.6028	NPC39370
Remote Similarity	0.6028	NPC253675
Remote Similarity	0.6022	NPC123839
Remote Similarity	0.6022	NPC292958
Remote Similarity	0.6014	NPC1203
Remote Similarity	0.6014	NPC469554
Remote Similarity	0.6007	NPC24370
Remote Similarity	0.6007	NPC315467
Remote Similarity	0.6007	NPC319232
Remote Similarity	0.6	NPC165964
Remote Similarity	0.6	NPC37152
Remote Similarity	0.5993	NPC322482
Remote Similarity	0.5993	NPC323198
Remote Similarity	0.5993	NPC284888
Remote Similarity	0.5993	NPC172222
Remote Similarity	0.5986	NPC34580
Remote Similarity	0.5986	NPC15801
Remote Similarity	0.5986	NPC118559
Remote Similarity	0.5986	NPC304307
Remote Similarity	0.5986	NPC475746
Remote Similarity	0.5986	NPC124920
Remote Similarity	0.5984	NPC219963
Remote Similarity	0.5978	NPC17305
Remote Similarity	0.5978	NPC60621
Remote Similarity	0.5977	NPC53144
Remote Similarity	0.5974	NPC477633
Remote Similarity	0.5971	NPC470799
Remote Similarity	0.5971	NPC8022
Remote Similarity	0.5966	NPC216369
Remote Similarity	0.5964	NPC100547
Remote Similarity	0.5964	NPC315822
Remote Similarity	0.5957	NPC478141
Remote Similarity	0.5957	NPC101543
Remote Similarity	0.5951	NPC470017
Remote Similarity	0.5951	NPC477549
Remote Similarity	0.5951	NPC35042
Remote Similarity	0.5948	NPC266249
Remote Similarity	0.5943	NPC95240
Remote Similarity	0.5943	NPC223409
Remote Similarity	0.5943	NPC322135
Remote Similarity	0.5943	NPC315499

Drug Structure

NPD7407 OpenBabel08211712022D 43 46 0 0 0 0 0 0 0 0999 V2000 0.8364 2.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 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 -8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 0.4612 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 1.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 15 2 0 0 0 0 6 24 2 0 0 0 0 7 10 1 0 0 0 0 7 19 2 0 0 0 0 8 11 2 0 0 0 0 8 19 1 0 0 0 0 9 14 2 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 25 1 0 0 0 0 15 38 1 0 0 0 0 16 26 1 0 0 0 0 16 34 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 28 2 0 0 0 0 18 35 1 0 0 0 0 20 30 1 0 0 0 0 21 22 2 0 0 0 0 21 27 1 0 0 0 0 22 32 1 0 0 0 0 23 27 2 0 0 0 0 23 37 1 0 0 0 0 24 29 1 0 0 0 0 24 42 1 0 0 0 0 25 34 2 3 0 0 0 25 39 1 0 0 0 0 26 37 1 0 0 0 0 26 40 2 0 0 0 0 27 33 1 0 0 0 0 28 31 1 0 0 0 0 28 38 1 0 0 0 0 29 35 2 0 0 0 0 29 38 1 0 0 0 0 30 36 1 0 0 0 0 30 41 2 0 0 0 0 39 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014658
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	671.07
ALogP	1.659
MLogP	3.44
XLogP	6.056
HDA	8
HBD	1
Rotatable Bonds	19
TPSA	99.74
RO5 Violation	2