NPASS drugs

Drug Information

Drug ID:	NPD5427
Drug Name:	CZ-112
Molecular Formula:	C23H19N3O7
Canonical SMILES:	CCC(=O)O[C@@]1(CC)C(=O)OCc2c1cc1c3nc4cccc(c4cc3Cn1c2=O)N(=O)=O
Standard InCHI:	InChI=1S/C23H19N3O7/c1-3-19(27)33-23(4-2)15-9-18-20-12(10-25(18)21(28)14(15)11-32-22(23)29)8-13-16(24-20)6-5-7-17(13)26(30)31/h5-9H,3-4,10-11H2,1-2H3/t23-/m1/s1
Standard InCHIKey:	DWWLEJVEBYDPHM-HSZRJFAPSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5427

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	242
0.1-0.2	1945
0.2-0.3	8519
0.3-0.4	14258
0.4-0.5	3042
0.5-0.6	2185
0.6-0.7	672
0.7-0.8	17
0.8-0.85	3
0.85-0.9	4
0.9-0.95	3
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
High Similarity	0.9322	NPC311858
High Similarity	0.9081	NPC192674
High Similarity	0.9011	NPC129909
High Similarity	0.882	NPC28848
High Similarity	0.882	NPC14325
High Similarity	0.8696	NPC61435
High Similarity	0.8579	NPC470003
Intermediate Similarity	0.8119	NPC74562
Intermediate Similarity	0.8119	NPC151781
Intermediate Similarity	0.8119	NPC316181
Intermediate Similarity	0.7885	NPC128115
Intermediate Similarity	0.7647	NPC65080
Intermediate Similarity	0.7573	NPC477548
Intermediate Similarity	0.7243	NPC281094
Intermediate Similarity	0.7222	NPC277157
Intermediate Similarity	0.7171	NPC168911
Intermediate Similarity	0.7167	NPC238499
Intermediate Similarity	0.7157	NPC245916
Intermediate Similarity	0.7107	NPC24864
Intermediate Similarity	0.7098	NPC32534
Intermediate Similarity	0.7056	NPC12649
Intermediate Similarity	0.7024	NPC19692
Intermediate Similarity	0.7024	NPC220151
Intermediate Similarity	0.7015	NPC66210
Intermediate Similarity	0.7014	NPC277350
Intermediate Similarity	0.701	NPC55493
Intermediate Similarity	0.7005	NPC239954
Remote Similarity	0.6995	NPC470509
Remote Similarity	0.6979	NPC478182
Remote Similarity	0.6976	NPC198673
Remote Similarity	0.6973	NPC478186
Remote Similarity	0.6965	NPC472107
Remote Similarity	0.6965	NPC79062
Remote Similarity	0.695	NPC472104
Remote Similarity	0.6946	NPC102338
Remote Similarity	0.6946	NPC63199
Remote Similarity	0.6946	NPC111602
Remote Similarity	0.6946	NPC196251
Remote Similarity	0.6938	NPC254240
Remote Similarity	0.6938	NPC312870
Remote Similarity	0.6938	NPC199851
Remote Similarity	0.6938	NPC294909
Remote Similarity	0.6938	NPC128265
Remote Similarity	0.6927	NPC194881
Remote Similarity	0.6923	NPC212213
Remote Similarity	0.6919	NPC470440
Remote Similarity	0.6915	NPC472119
Remote Similarity	0.6915	NPC258480
Remote Similarity	0.6878	NPC472097
Remote Similarity	0.6875	NPC469736
Remote Similarity	0.686	NPC474121
Remote Similarity	0.686	NPC289299
Remote Similarity	0.686	NPC57994
Remote Similarity	0.6845	NPC472113
Remote Similarity	0.6835	NPC477979
Remote Similarity	0.6827	NPC79356
Remote Similarity	0.6827	NPC102592
Remote Similarity	0.6823	NPC293487
Remote Similarity	0.6822	NPC474905
Remote Similarity	0.6814	NPC472323
Remote Similarity	0.681	NPC241024
Remote Similarity	0.6804	NPC478184
Remote Similarity	0.6804	NPC8104
Remote Similarity	0.6796	NPC117244
Remote Similarity	0.6796	NPC473763
Remote Similarity	0.6792	NPC123019
Remote Similarity	0.6792	NPC295898
Remote Similarity	0.6782	NPC143533
Remote Similarity	0.678	NPC175474
Remote Similarity	0.6777	NPC214428
Remote Similarity	0.6776	NPC238457
Remote Similarity	0.6768	NPC161861
Remote Similarity	0.6766	NPC73994
Remote Similarity	0.675	NPC326575
Remote Similarity	0.675	NPC234987
Remote Similarity	0.6749	NPC21429
Remote Similarity	0.6748	NPC314333
Remote Similarity	0.6748	NPC472112
Remote Similarity	0.6735	NPC478183
Remote Similarity	0.6727	NPC274982
Remote Similarity	0.672	NPC20144
Remote Similarity	0.6719	NPC469536
Remote Similarity	0.6718	NPC469541
Remote Similarity	0.6716	NPC133003
Remote Similarity	0.6716	NPC282103
Remote Similarity	0.671	NPC184225
Remote Similarity	0.6701	NPC81229
Remote Similarity	0.6701	NPC255229
Remote Similarity	0.67	NPC24594
Remote Similarity	0.67	NPC472122
Remote Similarity	0.67	NPC84347
Remote Similarity	0.6698	NPC470497
Remote Similarity	0.6683	NPC141612
Remote Similarity	0.6683	NPC15840
Remote Similarity	0.6683	NPC478077
Remote Similarity	0.6683	NPC135601
Remote Similarity	0.6683	NPC17273
Remote Similarity	0.6682	NPC470499
Remote Similarity	0.6682	NPC52557
Remote Similarity	0.6682	NPC476115
Remote Similarity	0.6667	NPC471944
Remote Similarity	0.6667	NPC264176
Remote Similarity	0.6667	NPC478185
Remote Similarity	0.6667	NPC318299
Remote Similarity	0.6667	NPC91895
Remote Similarity	0.6667	NPC472116
Remote Similarity	0.6667	NPC82070
Remote Similarity	0.6652	NPC141053
Remote Similarity	0.6651	NPC81535
Remote Similarity	0.6649	NPC104483
Remote Similarity	0.6649	NPC469525
Remote Similarity	0.6637	NPC52254
Remote Similarity	0.6636	NPC162730
Remote Similarity	0.6636	NPC317752
Remote Similarity	0.6634	NPC280290
Remote Similarity	0.6633	NPC21174
Remote Similarity	0.6633	NPC271797
Remote Similarity	0.662	NPC313985
Remote Similarity	0.662	NPC195461
Remote Similarity	0.662	NPC81654
Remote Similarity	0.662	NPC249150
Remote Similarity	0.662	NPC79129
Remote Similarity	0.662	NPC49196
Remote Similarity	0.6618	NPC470205
Remote Similarity	0.6607	NPC472099
Remote Similarity	0.6601	NPC91179
Remote Similarity	0.6601	NPC187827
Remote Similarity	0.6601	NPC61011
Remote Similarity	0.6601	NPC472105
Remote Similarity	0.6598	NPC299594
Remote Similarity	0.6598	NPC472435
Remote Similarity	0.6597	NPC243756
Remote Similarity	0.6592	NPC174788
Remote Similarity	0.6591	NPC472098
Remote Similarity	0.6591	NPC235900
Remote Similarity	0.6587	NPC329858
Remote Similarity	0.6585	NPC46895
Remote Similarity	0.6584	NPC83774
Remote Similarity	0.6577	NPC152768
Remote Similarity	0.6577	NPC148183
Remote Similarity	0.6569	NPC113626
Remote Similarity	0.6567	NPC469938
Remote Similarity	0.6561	NPC221100
Remote Similarity	0.6561	NPC234078
Remote Similarity	0.656	NPC287208
Remote Similarity	0.6558	NPC474116
Remote Similarity	0.6552	NPC133261
Remote Similarity	0.6549	NPC155444
Remote Similarity	0.6538	NPC470785
Remote Similarity	0.6537	NPC139291
Remote Similarity	0.6537	NPC472109
Remote Similarity	0.6537	NPC472110
Remote Similarity	0.6537	NPC472108
Remote Similarity	0.6535	NPC56618
Remote Similarity	0.6532	NPC471284
Remote Similarity	0.653	NPC174672
Remote Similarity	0.653	NPC174758
Remote Similarity	0.6526	NPC50503
Remote Similarity	0.6524	NPC472292
Remote Similarity	0.652	NPC475271
Remote Similarity	0.652	NPC469896
Remote Similarity	0.6516	NPC472436
Remote Similarity	0.6514	NPC243850
Remote Similarity	0.6509	NPC472293
Remote Similarity	0.6507	NPC324091
Remote Similarity	0.6505	NPC228835
Remote Similarity	0.6502	NPC211997
Remote Similarity	0.6502	NPC476114
Remote Similarity	0.65	NPC85273
Remote Similarity	0.6498	NPC475847
Remote Similarity	0.6498	NPC185742
Remote Similarity	0.6498	NPC327592
Remote Similarity	0.6496	NPC184680
Remote Similarity	0.6495	NPC472297
Remote Similarity	0.6495	NPC472296
Remote Similarity	0.6495	NPC471458
Remote Similarity	0.6493	NPC81802
Remote Similarity	0.6493	NPC472210
Remote Similarity	0.6493	NPC247735
Remote Similarity	0.6493	NPC472295
Remote Similarity	0.6493	NPC269886
Remote Similarity	0.6491	NPC21638
Remote Similarity	0.6485	NPC469529
Remote Similarity	0.6484	NPC82548
Remote Similarity	0.6482	NPC56233
Remote Similarity	0.6482	NPC114637
Remote Similarity	0.6478	NPC471762
Remote Similarity	0.6478	NPC66777
Remote Similarity	0.6477	NPC122106
Remote Similarity	0.6473	NPC96131
Remote Similarity	0.6471	NPC11126
Remote Similarity	0.6468	NPC313345
Remote Similarity	0.6468	NPC317373
Remote Similarity	0.6468	NPC313796
Remote Similarity	0.6468	NPC470784
Remote Similarity	0.6468	NPC314855
Remote Similarity	0.6468	NPC315638
Remote Similarity	0.6468	NPC474183
Remote Similarity	0.6465	NPC121327
Remote Similarity	0.6465	NPC271734

Drug Structure

NPD5427 OpenBabel08211708292D 33 37 0 0 1 0 0 0 0 0999 V2000 -2.3554 4.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3558 2.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3428 2.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3652 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5284 1.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3654 0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8559 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5093 1.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1830 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8368 -0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6920 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6734 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6732 0.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6918 0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5288 -0.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 0.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8361 3.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0189 0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5097 -0.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 1.4494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8555 1.4502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3463 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5290 -1.4946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3294 4.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5099 -1.4823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8776 1.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6518 -2.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4064 -2.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 2.3266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 19 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 9 18 2 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 19 27 2 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 28 2 0 0 0 0 22 23 1 0 0 0 0 22 29 2 0 0 0 0 22 32 1 0 0 0 0 23 4 1 6 0 0 0 23 33 1 0 0 0 0 26 30 2 0 0 0 0 26 31 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007578
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	449.12
ALogP	-0.4716
MLogP	2.89
XLogP	2.373
HDA	7
HBD	0
Rotatable Bonds	8
TPSA	128.94
RO5 Violation	0