NPASS drugs

Drug Information

Drug ID:	NPD7655
Drug Name:	RU-59863
Molecular Formula:	C32H25FN6O9S2
Canonical SMILES:	N=c1scc([nH]1)C(=NO[C@@H](c1cc(O)c(c(c1)F)O)C(=O)[O-])C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)/C=C/C[n+]1cccc2c1cccc2)O
Standard InCHI:	InChI=1S/C32H25FN6O9S2/c33-18-11-17(12-21(40)25(18)41)26(31(46)47)48-37-22(19-14-50-32(34)35-19)27(42)36-23-28(43)39-24(30(44)45)16(13-49-29(23)39)7-4-10-38-9-3-6-15-5-1-2-8-20(15)38/h1-9,11-12,14,23,26,29H,10,13H2,(H6-,34,35,36,37,40,41,42,44,45,46,47)/b7-4+/t23-,26+,29-/m1/s1
Standard InCHIKey:	DSIVPYWTYSOQTR-JSQZTRQHSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7655

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	392
0.1-0.2	2600
0.2-0.3	9821
0.3-0.4	7427
0.4-0.5	8095
0.5-0.6	2028
0.6-0.7	504
0.7-0.8	23
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	0.763	NPC478011
Intermediate Similarity	0.7601	NPC314176
Intermediate Similarity	0.75	NPC314056
Intermediate Similarity	0.75	NPC478012
Intermediate Similarity	0.7417	NPC478013
Intermediate Similarity	0.7279	NPC315467
Intermediate Similarity	0.7253	NPC478009
Intermediate Similarity	0.7228	NPC314882
Intermediate Similarity	0.7209	NPC323752
Intermediate Similarity	0.7194	NPC478141
Intermediate Similarity	0.7191	NPC153400
Intermediate Similarity	0.7185	NPC478006
Intermediate Similarity	0.7176	NPC319232
Intermediate Similarity	0.7176	NPC24370
Intermediate Similarity	0.7171	NPC477516
Intermediate Similarity	0.7127	NPC478010
Intermediate Similarity	0.7116	NPC477635
Intermediate Similarity	0.7116	NPC477630
Intermediate Similarity	0.709	NPC316110
Intermediate Similarity	0.709	NPC313587
Intermediate Similarity	0.709	NPC315893
Intermediate Similarity	0.7061	NPC28945
Intermediate Similarity	0.7011	NPC220852
Remote Similarity	0.6996	NPC184225
Remote Similarity	0.6996	NPC285343
Remote Similarity	0.697	NPC82472
Remote Similarity	0.6963	NPC181081
Remote Similarity	0.6962	NPC326363
Remote Similarity	0.695	NPC186351
Remote Similarity	0.6899	NPC477633
Remote Similarity	0.6894	NPC477549
Remote Similarity	0.6856	NPC325976
Remote Similarity	0.6822	NPC473317
Remote Similarity	0.6809	NPC315804
Remote Similarity	0.6809	NPC313804
Remote Similarity	0.6796	NPC477634
Remote Similarity	0.6787	NPC143325
Remote Similarity	0.678	NPC54803
Remote Similarity	0.678	NPC321592
Remote Similarity	0.6767	NPC272549
Remote Similarity	0.6755	NPC323198
Remote Similarity	0.6745	NPC316181
Remote Similarity	0.6745	NPC151781
Remote Similarity	0.6745	NPC74562
Remote Similarity	0.6743	NPC125597
Remote Similarity	0.6741	NPC316224
Remote Similarity	0.6731	NPC220851
Remote Similarity	0.6718	NPC214142
Remote Similarity	0.6705	NPC223409
Remote Similarity	0.6705	NPC95240
Remote Similarity	0.6692	NPC244536
Remote Similarity	0.6692	NPC124920
Remote Similarity	0.6692	NPC261251
Remote Similarity	0.6692	NPC118559
Remote Similarity	0.6692	NPC284888
Remote Similarity	0.6692	NPC304307
Remote Similarity	0.6692	NPC34580
Remote Similarity	0.6667	NPC100547
Remote Similarity	0.6667	NPC27041
Remote Similarity	0.6667	NPC182222
Remote Similarity	0.6653	NPC471448
Remote Similarity	0.6642	NPC322135
Remote Similarity	0.6627	NPC470500
Remote Similarity	0.6617	NPC14288
Remote Similarity	0.6592	NPC89987
Remote Similarity	0.6583	NPC472435
Remote Similarity	0.6578	NPC64216
Remote Similarity	0.6577	NPC281049
Remote Similarity	0.6576	NPC251036
Remote Similarity	0.6543	NPC33064
Remote Similarity	0.6543	NPC245055
Remote Similarity	0.6538	NPC469727
Remote Similarity	0.6535	NPC179896
Remote Similarity	0.6527	NPC478007
Remote Similarity	0.6522	NPC116701
Remote Similarity	0.6522	NPC53144
Remote Similarity	0.652	NPC295452
Remote Similarity	0.652	NPC171393
Remote Similarity	0.6512	NPC472436
Remote Similarity	0.651	NPC88008
Remote Similarity	0.6506	NPC63279
Remote Similarity	0.6502	NPC9482
Remote Similarity	0.65	NPC471192
Remote Similarity	0.6498	NPC85273
Remote Similarity	0.6489	NPC41982
Remote Similarity	0.6482	NPC211813
Remote Similarity	0.6481	NPC297642
Remote Similarity	0.648	NPC90229
Remote Similarity	0.6477	NPC478008
Remote Similarity	0.6475	NPC246658
Remote Similarity	0.6464	NPC303374
Remote Similarity	0.6459	NPC145178
Remote Similarity	0.6459	NPC475350
Remote Similarity	0.6459	NPC14877
Remote Similarity	0.6454	NPC129897
Remote Similarity	0.6454	NPC74619
Remote Similarity	0.6454	NPC212213
Remote Similarity	0.6449	NPC178858
Remote Similarity	0.6448	NPC471193
Remote Similarity	0.6448	NPC471194
Remote Similarity	0.6439	NPC121069
Remote Similarity	0.6434	NPC309845
Remote Similarity	0.6434	NPC5145
Remote Similarity	0.6424	NPC473639
Remote Similarity	0.6423	NPC99891
Remote Similarity	0.6418	NPC33949
Remote Similarity	0.6417	NPC182507
Remote Similarity	0.6416	NPC473800
Remote Similarity	0.6414	NPC321939
Remote Similarity	0.6413	NPC472434
Remote Similarity	0.641	NPC470784
Remote Similarity	0.6409	NPC72956
Remote Similarity	0.6407	NPC207686
Remote Similarity	0.6403	NPC315491
Remote Similarity	0.6403	NPC45459
Remote Similarity	0.6402	NPC54066
Remote Similarity	0.6398	NPC478157
Remote Similarity	0.6388	NPC264285
Remote Similarity	0.6385	NPC153980
Remote Similarity	0.6385	NPC6865
Remote Similarity	0.6382	NPC45048
Remote Similarity	0.6381	NPC193238
Remote Similarity	0.6381	NPC316403
Remote Similarity	0.638	NPC26543
Remote Similarity	0.6378	NPC471944
Remote Similarity	0.6374	NPC15801
Remote Similarity	0.6374	NPC322064
Remote Similarity	0.6374	NPC184680
Remote Similarity	0.637	NPC477112
Remote Similarity	0.6367	NPC161801
Remote Similarity	0.6367	NPC314930
Remote Similarity	0.6367	NPC214827
Remote Similarity	0.6367	NPC19170
Remote Similarity	0.6364	NPC210296
Remote Similarity	0.6364	NPC148889
Remote Similarity	0.6364	NPC74360
Remote Similarity	0.636	NPC253675
Remote Similarity	0.6357	NPC18348
Remote Similarity	0.6357	NPC478005
Remote Similarity	0.6357	NPC67401
Remote Similarity	0.6357	NPC66777
Remote Similarity	0.6357	NPC471762
Remote Similarity	0.6353	NPC16352
Remote Similarity	0.635	NPC470785
Remote Similarity	0.635	NPC474183
Remote Similarity	0.6348	NPC279589
Remote Similarity	0.6347	NPC200553
Remote Similarity	0.6347	NPC279189
Remote Similarity	0.6347	NPC328924
Remote Similarity	0.6347	NPC165743
Remote Similarity	0.6345	NPC117244
Remote Similarity	0.6345	NPC473763
Remote Similarity	0.634	NPC315499
Remote Similarity	0.634	NPC128115
Remote Similarity	0.6335	NPC294693
Remote Similarity	0.6332	NPC325297
Remote Similarity	0.6332	NPC478158
Remote Similarity	0.633	NPC476817
Remote Similarity	0.6328	NPC476098
Remote Similarity	0.6328	NPC200836
Remote Similarity	0.6327	NPC475816
Remote Similarity	0.6327	NPC472789
Remote Similarity	0.6327	NPC41501
Remote Similarity	0.6324	NPC239954
Remote Similarity	0.6324	NPC141053
Remote Similarity	0.6324	NPC172222
Remote Similarity	0.6324	NPC474916
Remote Similarity	0.6322	NPC31385
Remote Similarity	0.6322	NPC110602
Remote Similarity	0.6322	NPC75634
Remote Similarity	0.6322	NPC219087
Remote Similarity	0.6322	NPC75726
Remote Similarity	0.632	NPC257851
Remote Similarity	0.632	NPC157931
Remote Similarity	0.6318	NPC15406
Remote Similarity	0.6318	NPC323927
Remote Similarity	0.6318	NPC270918
Remote Similarity	0.6316	NPC191489
Remote Similarity	0.6312	NPC147983
Remote Similarity	0.6312	NPC177996
Remote Similarity	0.6312	NPC74969
Remote Similarity	0.6311	NPC271792
Remote Similarity	0.631	NPC475969
Remote Similarity	0.631	NPC475859
Remote Similarity	0.631	NPC260434
Remote Similarity	0.6307	NPC132385
Remote Similarity	0.6307	NPC152620
Remote Similarity	0.6306	NPC21638
Remote Similarity	0.6306	NPC141428
Remote Similarity	0.6305	NPC144381
Remote Similarity	0.6304	NPC210256
Remote Similarity	0.6303	NPC258048
Remote Similarity	0.63	NPC170751
Remote Similarity	0.6298	NPC236668
Remote Similarity	0.6298	NPC54744
Remote Similarity	0.6298	NPC207866
Remote Similarity	0.6296	NPC297862
Remote Similarity	0.6296	NPC194740
Remote Similarity	0.6294	NPC215837
Remote Similarity	0.6293	NPC475024

Drug Structure

NPD7655 OpenBabel08211712032D 56 61 0 0 1 0 0 0 0 0999 V2000 -8.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0179 -6.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7932 -7.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 -2.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 -6.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -7.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -3.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -8.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -3.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -8.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 -6.0191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4483 -2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 -6.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7371 -3.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6909 -6.9157 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6707 -3.5644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 -3.7506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8966 -4.3461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 0.0000 0.0000 N 0 3 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 2.2414 -9.3652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1733 -8.8475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5176 -2.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 -7.2438 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3282 -5.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 -5.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4783 -2.2401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4479 -2.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8461 -4.7493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9485 -10.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9145 -9.8135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 -3.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 8 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 20 2 0 0 0 0 9 38 2 0 0 0 0 10 38 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 21 2 0 0 0 0 13 16 1 0 0 0 0 13 49 1 0 0 0 0 14 19 2 0 0 0 0 14 50 1 0 0 0 0 15 20 1 0 0 0 0 16 24 2 0 0 0 0 17 26 1 0 0 0 0 18 25 2 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 27 1 0 0 0 0 22 37 2 3 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 23 36 1 1 0 0 0 24 30 1 0 0 0 0 24 39 1 0 0 0 0 25 41 1 0 0 0 0 26 31 1 1 0 0 0 26 48 1 0 0 0 0 27 36 2 3 0 0 0 27 42 1 0 0 0 0 28 39 1 0 0 0 0 28 43 2 0 0 0 0 29 39 1 0 0 0 0 29 49 1 1 0 0 0 30 44 2 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 2 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 32 50 1 0 0 0 0 34 51 1 0 0 0 0 35 52 1 0 0 0 0 37 48 1 0 0 0 0 40 53 1 0 0 0 0 41 54 1 0 0 0 0 42 55 1 0 0 0 0 45 56 1 0 0 0 0 M CHG 2 38 1 46 -1 M END $$$$

External Identifiers

TTD	DIB014395
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	720.11
ALogP	-3.1609
MLogP	3
XLogP	4.047
HDA	10
HBD	6
Rotatable Bonds	17
TPSA	282.74
RO5 Violation	2