NPASS drugs

Drug Information

Drug ID:	NPD2495
Drug Name:	Faropenem Medoxomil
Molecular Formula:	C17H19NO8S
Canonical SMILES:	C[C@H]([C@H]1C(=O)N2[C@@H]1SC(=C2C(=O)OCc1oc(=O)oc1C)[C@H]1CCCO1)O
Standard InCHI:	InChI=1S/C17H19NO8S/c1-7(19)11-14(20)18-12(13(27-15(11)18)9-4-3-5-23-9)16(21)24-6-10-8(2)25-17(22)26-10/h7,9,11,15,19H,3-6H2,1-2H3/t7-,9-,11+,15-/m1/s1
Standard InCHIKey:	JQBKWZPHJOEQAO-DVPVEWDBSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2495

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	67
0.1-0.2	1149
0.2-0.3	15068
0.3-0.4	12492
0.4-0.5	1962
0.5-0.6	141
0.6-0.7	10
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	0.7438	NPC59249
Remote Similarity	0.6371	NPC474244
Remote Similarity	0.6336	NPC474984
Remote Similarity	0.6308	NPC474995
Remote Similarity	0.625	NPC474099
Remote Similarity	0.621	NPC474985
Remote Similarity	0.6048	NPC52820
Remote Similarity	0.6045	NPC288109
Remote Similarity	0.6032	NPC188785
Remote Similarity	0.6016	NPC469604
Remote Similarity	0.6	NPC65045
Remote Similarity	0.5952	NPC26597
Remote Similarity	0.5938	NPC474828
Remote Similarity	0.5938	NPC474827
Remote Similarity	0.5938	NPC68001
Remote Similarity	0.5938	NPC199831
Remote Similarity	0.5909	NPC469603
Remote Similarity	0.5896	NPC475988
Remote Similarity	0.5891	NPC64168
Remote Similarity	0.5827	NPC470000
Remote Similarity	0.5823	NPC475342
Remote Similarity	0.5816	NPC469999
Remote Similarity	0.5814	NPC173690
Remote Similarity	0.5814	NPC279833
Remote Similarity	0.5814	NPC6271
Remote Similarity	0.5814	NPC80439
Remote Similarity	0.5804	NPC471086
Remote Similarity	0.5798	NPC264014
Remote Similarity	0.5793	NPC120335
Remote Similarity	0.5745	NPC477990
Remote Similarity	0.5745	NPC293550
Remote Similarity	0.5745	NPC323168
Remote Similarity	0.5745	NPC477989
Remote Similarity	0.5745	NPC111162
Remote Similarity	0.5735	NPC103391
Remote Similarity	0.5735	NPC472536
Remote Similarity	0.5725	NPC106791
Remote Similarity	0.5725	NPC201889
Remote Similarity	0.5714	NPC144780
Remote Similarity	0.5704	NPC43648
Remote Similarity	0.5704	NPC279383
Remote Similarity	0.5704	NPC471087
Remote Similarity	0.5704	NPC326386
Remote Similarity	0.5704	NPC477985
Remote Similarity	0.5672	NPC127578
Remote Similarity	0.5646	NPC133089
Remote Similarity	0.5643	NPC11379
Remote Similarity	0.563	NPC30911
Remote Similarity	0.563	NPC316984
Remote Similarity	0.5606	NPC101106
Remote Similarity	0.5606	NPC135216

Drug Structure

NPD2495 OpenBabel08211702172D 28 31 0 0 1 0 0 0 0 0999 V2000 -1.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0651 3.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0777 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1266 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0777 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6128 1.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -1.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1516 3.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0563 2.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -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 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 2.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 3.3475 0.0000 C 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 -0.4483 -2.6730 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 3.2382 1.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 3.5554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1266 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 2.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 4.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0509 2.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 -1.3090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 -2.9319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 1 1 6 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 25 1 0 0 0 0 9 13 1 6 0 0 0 9 23 1 0 0 0 0 10 26 1 0 0 0 0 11 7 1 1 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 18 1 0 0 0 0 15 27 1 6 0 0 0 16 21 2 0 0 0 0 16 24 1 0 0 0 0 17 22 2 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 19 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB05659
ChEMBL	CHEMBL1257070
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	134710
CAS Number	141702-36-5

Drug Properties

Molecular Weight	397.08
ALogP	-1.3169
MLogP	2.23
XLogP	0.511
HDA	9
HBD	1
Rotatable Bonds	9
TPSA	136.9
RO5 Violation	0