NPASS drugs

Drug Information

Drug ID:	NPD7550
Drug Name:
Molecular Formula:	C31H31F3N8O8S2
Canonical SMILES:	CO/N=C(c1csc(=N)[nH]1)/C(=N[C@@H]1C(=O)N2C1SCC(=C2C(=O)O)COC(=O)c1cn(CCF)c2c(c1=O)cc(c(c2F)N1CCN(CC1)C)F)O
Standard InCHI:	InChI=1S/C31H31F3N8O8S2/c1-39-5-7-40(8-6-39)24-17(33)9-15-23(19(24)34)41(4-3-32)10-16(25(15)43)30(48)50-11-14-12-51-28-21(27(45)42(28)22(14)29(46)47)37-26(44)20(38-49-2)18-13-52-31(35)36-18/h9-10,13,21,28H,3-8,11-12H2,1-2H3,(H2,35,36)(H,37,44)(H,46,47)/b38-20+/t21-,28?/m1/s1
Standard InCHIKey:	IKYGJSBKPPIKJK-AXPDRVGVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7550

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	268
0.1-0.2	2094
0.2-0.3	10074
0.3-0.4	13665
0.4-0.5	3111
0.5-0.6	1602
0.6-0.7	75
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	0.7028	NPC292265
Remote Similarity	0.6948	NPC318183
Remote Similarity	0.6781	NPC330683
Remote Similarity	0.6781	NPC329567
Remote Similarity	0.6596	NPC471155
Remote Similarity	0.6596	NPC470786
Remote Similarity	0.6591	NPC14849
Remote Similarity	0.6578	NPC473815
Remote Similarity	0.6568	NPC270241
Remote Similarity	0.6561	NPC147298
Remote Similarity	0.6561	NPC182057
Remote Similarity	0.6561	NPC131450
Remote Similarity	0.6556	NPC244425
Remote Similarity	0.6556	NPC15384
Remote Similarity	0.6556	NPC471197
Remote Similarity	0.6553	NPC225400
Remote Similarity	0.6529	NPC248601
Remote Similarity	0.6529	NPC471198
Remote Similarity	0.6525	NPC472538
Remote Similarity	0.65	NPC328611
Remote Similarity	0.6447	NPC471195
Remote Similarity	0.6447	NPC471196
Remote Similarity	0.6429	NPC285192
Remote Similarity	0.6425	NPC248862
Remote Similarity	0.6416	NPC316141
Remote Similarity	0.6398	NPC295548
Remote Similarity	0.6379	NPC472539
Remote Similarity	0.6379	NPC472540
Remote Similarity	0.6379	NPC470787
Remote Similarity	0.6356	NPC478141
Remote Similarity	0.6352	NPC472542
Remote Similarity	0.6352	NPC472541
Remote Similarity	0.6343	NPC154478
Remote Similarity	0.633	NPC138293
Remote Similarity	0.633	NPC113056
Remote Similarity	0.6323	NPC475607
Remote Similarity	0.6301	NPC475609
Remote Similarity	0.6298	NPC106118
Remote Similarity	0.6296	NPC471741
Remote Similarity	0.6295	NPC474081
Remote Similarity	0.6286	NPC477416
Remote Similarity	0.6278	NPC475594
Remote Similarity	0.6267	NPC474041
Remote Similarity	0.6256	NPC328270
Remote Similarity	0.625	NPC84317
Remote Similarity	0.6245	NPC98864
Remote Similarity	0.6236	NPC313587
Remote Similarity	0.6236	NPC316110
Remote Similarity	0.6236	NPC315893
Remote Similarity	0.6234	NPC473239
Remote Similarity	0.6226	NPC13470
Remote Similarity	0.6209	NPC472789
Remote Similarity	0.6195	NPC475761
Remote Similarity	0.6182	NPC189116
Remote Similarity	0.6167	NPC475685
Remote Similarity	0.6157	NPC477516
Remote Similarity	0.6145	NPC478007
Remote Similarity	0.6144	NPC471199
Remote Similarity	0.6118	NPC248782
Remote Similarity	0.6105	NPC185172
Remote Similarity	0.61	NPC469563
Remote Similarity	0.6096	NPC478008
Remote Similarity	0.6092	NPC192674
Remote Similarity	0.6087	NPC302235
Remote Similarity	0.6087	NPC97584
Remote Similarity	0.6081	NPC471130
Remote Similarity	0.6058	NPC476252
Remote Similarity	0.6048	NPC471192
Remote Similarity	0.6041	NPC220594
Remote Similarity	0.6041	NPC469562
Remote Similarity	0.6027	NPC315388
Remote Similarity	0.6025	NPC470491
Remote Similarity	0.6025	NPC469578
Remote Similarity	0.6018	NPC27904
Remote Similarity	0.6008	NPC471191
Remote Similarity	0.6	NPC472118
Remote Similarity	0.5992	NPC471194
Remote Similarity	0.5992	NPC471193
Remote Similarity	0.5992	NPC6865
Remote Similarity	0.5992	NPC153980
Remote Similarity	0.5991	NPC293458
Remote Similarity	0.5991	NPC88970
Remote Similarity	0.5984	NPC475410
Remote Similarity	0.5984	NPC115588
Remote Similarity	0.5984	NPC177996
Remote Similarity	0.5984	NPC147983
Remote Similarity	0.5984	NPC469577
Remote Similarity	0.5977	NPC151171
Remote Similarity	0.5975	NPC471944
Remote Similarity	0.5951	NPC72956
Remote Similarity	0.595	NPC478011
Remote Similarity	0.595	NPC478012
Remote Similarity	0.5948	NPC471742
Remote Similarity	0.5944	NPC477979
Remote Similarity	0.594	NPC14994
Remote Similarity	0.5939	NPC186669
Remote Similarity	0.5938	NPC470069
Remote Similarity	0.5938	NPC52059
Remote Similarity	0.5932	NPC129909
Remote Similarity	0.5929	NPC314176
Remote Similarity	0.5927	NPC314056
Remote Similarity	0.5924	NPC202812
Remote Similarity	0.5922	NPC122886
Remote Similarity	0.5917	NPC476143
Remote Similarity	0.5915	NPC284706
Remote Similarity	0.5913	NPC99043
Remote Similarity	0.5913	NPC475094
Remote Similarity	0.5913	NPC218594
Remote Similarity	0.5911	NPC472115
Remote Similarity	0.5911	NPC472114
Remote Similarity	0.5905	NPC470317
Remote Similarity	0.5897	NPC150308
Remote Similarity	0.5894	NPC478005
Remote Similarity	0.589	NPC117032
Remote Similarity	0.5888	NPC471680
Remote Similarity	0.5885	NPC167724
Remote Similarity	0.5885	NPC224970
Remote Similarity	0.5885	NPC223595
Remote Similarity	0.588	NPC285923
Remote Similarity	0.5874	NPC474058
Remote Similarity	0.5863	NPC478013
Remote Similarity	0.5856	NPC123241
Remote Similarity	0.5856	NPC61013
Remote Similarity	0.5854	NPC478075
Remote Similarity	0.5852	NPC470548
Remote Similarity	0.5852	NPC469726
Remote Similarity	0.5852	NPC329338
Remote Similarity	0.5848	NPC476231
Remote Similarity	0.5847	NPC475359
Remote Similarity	0.5847	NPC191817
Remote Similarity	0.5846	NPC89987
Remote Similarity	0.5845	NPC314223
Remote Similarity	0.5844	NPC469732
Remote Similarity	0.584	NPC317752
Remote Similarity	0.5837	NPC159963
Remote Similarity	0.5833	NPC472116
Remote Similarity	0.5833	NPC312645
Remote Similarity	0.583	NPC36495
Remote Similarity	0.583	NPC263709
Remote Similarity	0.583	NPC243673
Remote Similarity	0.583	NPC310403
Remote Similarity	0.583	NPC148468
Remote Similarity	0.583	NPC63210
Remote Similarity	0.583	NPC193410
Remote Similarity	0.583	NPC97380
Remote Similarity	0.5826	NPC237649
Remote Similarity	0.5826	NPC300596
Remote Similarity	0.5826	NPC471743
Remote Similarity	0.5824	NPC63279
Remote Similarity	0.5823	NPC313293
Remote Similarity	0.582	NPC64216
Remote Similarity	0.5819	NPC166169
Remote Similarity	0.5808	NPC293255
Remote Similarity	0.5808	NPC210415
Remote Similarity	0.5808	NPC181138
Remote Similarity	0.5808	NPC21752
Remote Similarity	0.5808	NPC276993
Remote Similarity	0.5808	NPC298851
Remote Similarity	0.5806	NPC324445
Remote Similarity	0.5804	NPC248117
Remote Similarity	0.5802	NPC297642
Remote Similarity	0.5801	NPC14325
Remote Similarity	0.5801	NPC28848
Remote Similarity	0.58	NPC318299
Remote Similarity	0.5796	NPC143325
Remote Similarity	0.5794	NPC468984
Remote Similarity	0.5794	NPC471164
Remote Similarity	0.5792	NPC19692
Remote Similarity	0.5792	NPC220151
Remote Similarity	0.5787	NPC314186
Remote Similarity	0.5787	NPC470822
Remote Similarity	0.5785	NPC211525
Remote Similarity	0.5785	NPC153694
Remote Similarity	0.5785	NPC475196
Remote Similarity	0.5785	NPC265642
Remote Similarity	0.5785	NPC218733
Remote Similarity	0.5785	NPC138615
Remote Similarity	0.5785	NPC132874
Remote Similarity	0.5783	NPC317725
Remote Similarity	0.5783	NPC326407
Remote Similarity	0.5781	NPC316405
Remote Similarity	0.5776	NPC6974
Remote Similarity	0.5772	NPC329833
Remote Similarity	0.5771	NPC182131
Remote Similarity	0.5771	NPC279527
Remote Similarity	0.5771	NPC214960
Remote Similarity	0.5768	NPC245916
Remote Similarity	0.5763	NPC311858
Remote Similarity	0.5763	NPC282092
Remote Similarity	0.5761	NPC123395
Remote Similarity	0.5758	NPC203202
Remote Similarity	0.5758	NPC264482
Remote Similarity	0.5753	NPC186351
Remote Similarity	0.5751	NPC472999
Remote Similarity	0.5751	NPC153554
Remote Similarity	0.5749	NPC470490
Remote Similarity	0.5749	NPC315638
Remote Similarity	0.5749	NPC313345
Remote Similarity	0.5749	NPC313796
Remote Similarity	0.5749	NPC314855

Drug Structure

NPD7550 OpenBabel08211712022D 56 61 0 0 1 0 0 0 0 0999 V2000 -6.1962 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 1.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 2.0000 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 -2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6749 -0.8529 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 -6.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 -0.4824 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 -5.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -1.4483 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 3 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 -5.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 5.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.9282 5.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 5.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 1.4348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 0.7100 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 1.2247 0.2247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 8.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 3.0000 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 -7.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -2.1554 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 -6.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 1.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 0.0000 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 4.5136 -0.3082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5257 2.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 1.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -1.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 49 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 41 1 0 0 0 0 5 7 1 0 0 0 0 5 39 1 0 0 0 0 6 8 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 8 40 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 16 2 0 0 0 0 10 41 1 0 0 0 0 11 14 1 0 0 0 0 11 50 1 0 0 0 0 12 14 1 0 0 0 0 12 51 1 0 0 0 0 13 18 2 0 0 0 0 13 52 1 0 0 0 0 14 22 2 0 0 0 0 15 23 1 0 0 0 0 15 25 1 0 0 0 0 16 25 1 0 0 0 0 16 30 1 0 0 0 0 17 24 2 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 19 34 1 0 0 0 0 20 26 1 0 0 0 0 20 38 2 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 21 37 1 1 0 0 0 22 29 1 0 0 0 0 22 42 1 0 0 0 0 23 41 1 0 0 0 0 24 40 1 0 0 0 0 25 43 2 0 0 0 0 26 37 2 3 0 0 0 26 44 1 0 0 0 0 27 42 1 0 0 0 0 27 45 2 0 0 0 0 28 42 1 0 0 0 0 28 51 1 0 0 0 0 29 46 2 0 0 0 0 29 47 1 0 0 0 0 30 48 2 0 0 0 0 30 50 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 31 52 1 0 0 0 0 35 53 1 0 0 0 0 36 54 1 0 0 0 0 38 49 1 0 0 0 0 44 55 1 0 0 0 0 47 56 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001224
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44381655
ChEBI
CAS Number

Drug Properties

Molecular Weight	764.17
ALogP	0.48
MLogP	2.56
XLogP	2.712
HDA	14
HBD	4
Rotatable Bonds	19
TPSA	251.36
RO5 Violation	2