NPASS drugs

Drug Information

Drug ID:	NPD1376
Drug Name:	Sanfetrinem
Molecular Formula:	C14H19NO5
Canonical SMILES:	CO[C@H]1CCC[C@H]2C1=C(C(=O)O)N1[C@H]2[C@H](C1=O)[C@H](O)C
Standard InCHI:	InChI=1S/C14H19NO5/c1-6(16)9-11-7-4-3-5-8(20-2)10(7)12(14(18)19)15(11)13(9)17/h6-9,11,16H,3-5H2,1-2H3,(H,18,19)/t6-,7+,8+,9-,11-/m1/s1
Standard InCHIKey:	ICFDDEJRXZSWTA-KJFVXYAMSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1376

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	75
0.1-0.2	457
0.2-0.3	2699
0.3-0.4	16205
0.4-0.5	9054
0.5-0.6	2289
0.6-0.7	109
0.7-0.8	2
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	0.7458	NPC59249
Intermediate Similarity	0.7165	NPC321197
Remote Similarity	0.6983	NPC188785
Remote Similarity	0.6937	NPC47230
Remote Similarity	0.6937	NPC17143
Remote Similarity	0.687	NPC476344
Remote Similarity	0.6842	NPC150041
Remote Similarity	0.6833	NPC271562
Remote Similarity	0.6803	NPC469603
Remote Similarity	0.6774	NPC469597
Remote Similarity	0.6748	NPC474431
Remote Similarity	0.6748	NPC474411
Remote Similarity	0.6741	NPC120420
Remote Similarity	0.6716	NPC120335
Remote Similarity	0.6695	NPC77703
Remote Similarity	0.6693	NPC474006
Remote Similarity	0.6691	NPC99864
Remote Similarity	0.6639	NPC474099
Remote Similarity	0.6637	NPC159568
Remote Similarity	0.6613	NPC58281
Remote Similarity	0.6607	NPC322966
Remote Similarity	0.6591	NPC309525
Remote Similarity	0.6529	NPC469604
Remote Similarity	0.6462	NPC11379
Remote Similarity	0.6391	NPC469999
Remote Similarity	0.6372	NPC473525
Remote Similarity	0.6371	NPC476276
Remote Similarity	0.6364	NPC474244
Remote Similarity	0.6311	NPC68001
Remote Similarity	0.6311	NPC80439
Remote Similarity	0.6311	NPC199831
Remote Similarity	0.6311	NPC279833
Remote Similarity	0.6311	NPC474828
Remote Similarity	0.6311	NPC474827
Remote Similarity	0.6311	NPC173690
Remote Similarity	0.6308	NPC201889
Remote Similarity	0.6308	NPC106791
Remote Similarity	0.6304	NPC133089
Remote Similarity	0.6288	NPC23963
Remote Similarity	0.6283	NPC322672
Remote Similarity	0.626	NPC64168
Remote Similarity	0.625	NPC471086
Remote Similarity	0.6231	NPC65045
Remote Similarity	0.6212	NPC477143
Remote Similarity	0.6212	NPC477140
Remote Similarity	0.621	NPC476328
Remote Similarity	0.6202	NPC472536
Remote Similarity	0.6202	NPC474984
Remote Similarity	0.6202	NPC103391
Remote Similarity	0.6202	NPC145501
Remote Similarity	0.6198	NPC26597
Remote Similarity	0.6195	NPC319913
Remote Similarity	0.619	NPC218602
Remote Similarity	0.6183	NPC476956
Remote Similarity	0.6179	NPC265094
Remote Similarity	0.6179	NPC6271
Remote Similarity	0.6172	NPC474995
Remote Similarity	0.6172	NPC276995
Remote Similarity	0.6172	NPC76660
Remote Similarity	0.616	NPC176773
Remote Similarity	0.6154	NPC30196
Remote Similarity	0.6129	NPC133420
Remote Similarity	0.6129	NPC472616
Remote Similarity	0.6124	NPC130124
Remote Similarity	0.6124	NPC193471
Remote Similarity	0.6111	NPC476918
Remote Similarity	0.6107	NPC147707
Remote Similarity	0.6107	NPC6531
Remote Similarity	0.6098	NPC473289
Remote Similarity	0.6094	NPC168758
Remote Similarity	0.6094	NPC475608
Remote Similarity	0.6094	NPC181510
Remote Similarity	0.6094	NPC21713
Remote Similarity	0.6094	NPC47857
Remote Similarity	0.6093	NPC315809
Remote Similarity	0.6093	NPC314050
Remote Similarity	0.6087	NPC324506
Remote Similarity	0.6083	NPC242848
Remote Similarity	0.608	NPC472615
Remote Similarity	0.6074	NPC477989
Remote Similarity	0.6074	NPC293550
Remote Similarity	0.6074	NPC323168
Remote Similarity	0.6074	NPC477990
Remote Similarity	0.6074	NPC111162
Remote Similarity	0.6061	NPC471109
Remote Similarity	0.6061	NPC235625
Remote Similarity	0.6061	NPC174463
Remote Similarity	0.605	NPC474555
Remote Similarity	0.6048	NPC474563
Remote Similarity	0.6047	NPC314550
Remote Similarity	0.6045	NPC315188
Remote Similarity	0.6045	NPC470000
Remote Similarity	0.6043	NPC307165
Remote Similarity	0.6033	NPC52820
Remote Similarity	0.6032	NPC251330
Remote Similarity	0.6029	NPC471087
Remote Similarity	0.6029	NPC477985
Remote Similarity	0.6029	NPC326386
Remote Similarity	0.6017	NPC177037
Remote Similarity	0.6017	NPC472814
Remote Similarity	0.6016	NPC144714
Remote Similarity	0.6016	NPC113012
Remote Similarity	0.6016	NPC122926
Remote Similarity	0.6016	NPC100810
Remote Similarity	0.6	NPC477000
Remote Similarity	0.6	NPC261721
Remote Similarity	0.6	NPC476921
Remote Similarity	0.6	NPC475239
Remote Similarity	0.6	NPC470596
Remote Similarity	0.6	NPC477001
Remote Similarity	0.6	NPC14537
Remote Similarity	0.5985	NPC474371
Remote Similarity	0.5985	NPC475642
Remote Similarity	0.5984	NPC307903
Remote Similarity	0.5984	NPC140251
Remote Similarity	0.5984	NPC470595
Remote Similarity	0.597	NPC230849
Remote Similarity	0.5969	NPC30911
Remote Similarity	0.5969	NPC476875
Remote Similarity	0.5969	NPC316984
Remote Similarity	0.5966	NPC115021
Remote Similarity	0.5965	NPC277918
Remote Similarity	0.5957	NPC476111
Remote Similarity	0.5956	NPC318445
Remote Similarity	0.5956	NPC316133
Remote Similarity	0.5952	NPC271269
Remote Similarity	0.5952	NPC93179
Remote Similarity	0.5952	NPC473252
Remote Similarity	0.5952	NPC476926
Remote Similarity	0.595	NPC17578
Remote Similarity	0.595	NPC240673
Remote Similarity	0.594	NPC284656
Remote Similarity	0.5935	NPC477964
Remote Similarity	0.5932	NPC51486
Remote Similarity	0.5929	NPC478139
Remote Similarity	0.5929	NPC473810
Remote Similarity	0.5929	NPC215507
Remote Similarity	0.5929	NPC469833
Remote Similarity	0.5929	NPC469838
Remote Similarity	0.5926	NPC160688
Remote Similarity	0.5926	NPC156379
Remote Similarity	0.5926	NPC475383
Remote Similarity	0.5923	NPC261750
Remote Similarity	0.5923	NPC60432
Remote Similarity	0.5923	NPC1111
Remote Similarity	0.5923	NPC43648
Remote Similarity	0.5913	NPC261380
Remote Similarity	0.5912	NPC470650
Remote Similarity	0.5912	NPC470653
Remote Similarity	0.5912	NPC470654
Remote Similarity	0.5909	NPC475342
Remote Similarity	0.5902	NPC475709
Remote Similarity	0.5902	NPC472166
Remote Similarity	0.5902	NPC241426
Remote Similarity	0.5899	NPC173173
Remote Similarity	0.5896	NPC241050
Remote Similarity	0.5891	NPC127578
Remote Similarity	0.5887	NPC189393
Remote Similarity	0.5887	NPC90814
Remote Similarity	0.5887	NPC474873
Remote Similarity	0.5873	NPC44514
Remote Similarity	0.5873	NPC205176
Remote Similarity	0.5873	NPC75523
Remote Similarity	0.5865	NPC209734
Remote Similarity	0.5859	NPC15413
Remote Similarity	0.5854	NPC234542
Remote Similarity	0.5852	NPC139867
Remote Similarity	0.584	NPC470592
Remote Similarity	0.5839	NPC276822
Remote Similarity	0.5833	NPC144419
Remote Similarity	0.5833	NPC476813
Remote Similarity	0.5833	NPC476814
Remote Similarity	0.5833	NPC139692
Remote Similarity	0.5827	NPC96010
Remote Similarity	0.5827	NPC472856
Remote Similarity	0.5827	NPC204556
Remote Similarity	0.5827	NPC473249
Remote Similarity	0.5827	NPC317654
Remote Similarity	0.5821	NPC156336
Remote Similarity	0.5821	NPC120599
Remote Similarity	0.5821	NPC200412
Remote Similarity	0.582	NPC320231
Remote Similarity	0.582	NPC234993
Remote Similarity	0.582	NPC134072
Remote Similarity	0.5816	NPC477988
Remote Similarity	0.5812	NPC312561
Remote Similarity	0.5806	NPC476299
Remote Similarity	0.5806	NPC474012
Remote Similarity	0.5806	NPC473224
Remote Similarity	0.5806	NPC117685
Remote Similarity	0.5802	NPC474497
Remote Similarity	0.5798	NPC232426
Remote Similarity	0.5798	NPC77337
Remote Similarity	0.5798	NPC476019
Remote Similarity	0.5798	NPC281942
Remote Similarity	0.5794	NPC159533
Remote Similarity	0.5794	NPC476877
Remote Similarity	0.5789	NPC288109
Remote Similarity	0.5789	NPC296043
Remote Similarity	0.5786	NPC477248

Drug Structure

NPD1376 OpenBabel08211700192D 22 24 0 0 1 0 0 0 0 0999 V2000 1.4483 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1157 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3578 -1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9401 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -0.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5334 0.3955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -0.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 3.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 2.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1211 1.2045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -1.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 3.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 8 1 0 0 0 0 6 1 1 6 0 0 0 6 16 1 0 0 0 0 7 4 1 1 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 6 0 0 0 9 6 1 6 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 11 15 1 1 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013979
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	281.13
ALogP	-2.4324
MLogP	2.34
XLogP	-0.257
HDA	6
HBD	2
Rotatable Bonds	7
TPSA	87.07
RO5 Violation	0