NPASS drugs

Drug Information

Drug ID:	NPD2645
Drug Name:	Meropenem
Molecular Formula:	C17H25N3O5S
Canonical SMILES:	C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)S[C@@H]1CN[C@@H](C1)C(=O)N(C)C)O
Standard InCHI:	InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1
Standard InCHIKey:	DMJNNHOOLUXYBV-PQTSNVLCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2645

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	57
0.1-0.2	781
0.2-0.3	16670
0.3-0.4	11327
0.4-0.5	1744
0.5-0.6	291
0.6-0.7	19
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
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	0.9273	NPC59249
Remote Similarity	0.6744	NPC288109
Remote Similarity	0.6639	NPC188785
Remote Similarity	0.6591	NPC470788
Remote Similarity	0.65	NPC117829
Remote Similarity	0.6475	NPC41162
Remote Similarity	0.6429	NPC471259
Remote Similarity	0.6311	NPC144780
Remote Similarity	0.6269	NPC17581
Remote Similarity	0.6269	NPC476155
Remote Similarity	0.6241	NPC473819
Remote Similarity	0.6222	NPC471261
Remote Similarity	0.619	NPC471258
Remote Similarity	0.6187	NPC309525
Remote Similarity	0.6148	NPC470300
Remote Similarity	0.609	NPC475342
Remote Similarity	0.6084	NPC120335
Remote Similarity	0.6032	NPC474985
Remote Similarity	0.6028	NPC262880
Remote Similarity	0.6028	NPC247902
Remote Similarity	0.5985	NPC469899
Remote Similarity	0.5942	NPC139867
Remote Similarity	0.5926	NPC474984
Remote Similarity	0.592	NPC471257
Remote Similarity	0.5899	NPC315188
Remote Similarity	0.5896	NPC474995
Remote Similarity	0.5893	NPC327272
Remote Similarity	0.5891	NPC471260
Remote Similarity	0.589	NPC476158
Remote Similarity	0.5887	NPC97580
Remote Similarity	0.5846	NPC64168
Remote Similarity	0.5833	NPC296143
Remote Similarity	0.5821	NPC147238
Remote Similarity	0.5821	NPC476875
Remote Similarity	0.5809	NPC272166
Remote Similarity	0.5809	NPC103391
Remote Similarity	0.5809	NPC472536
Remote Similarity	0.5769	NPC279833
Remote Similarity	0.5769	NPC173690
Remote Similarity	0.5769	NPC80439
Remote Similarity	0.5769	NPC476877
Remote Similarity	0.5769	NPC6271
Remote Similarity	0.5766	NPC296043
Remote Similarity	0.5766	NPC66007
Remote Similarity	0.5758	NPC271562
Remote Similarity	0.5743	NPC471256
Remote Similarity	0.5738	NPC322966
Remote Similarity	0.5734	NPC471263
Remote Similarity	0.5732	NPC13470
Remote Similarity	0.5725	NPC329216
Remote Similarity	0.5714	NPC276822
Remote Similarity	0.5714	NPC474099
Remote Similarity	0.5692	NPC471097
Remote Similarity	0.5692	NPC474244
Remote Similarity	0.5692	NPC475149
Remote Similarity	0.5683	NPC201889
Remote Similarity	0.5683	NPC106791
Remote Similarity	0.5682	NPC476876
Remote Similarity	0.5674	NPC160688
Remote Similarity	0.5649	NPC468984
Remote Similarity	0.5646	NPC315011
Remote Similarity	0.5645	NPC47230
Remote Similarity	0.5645	NPC17143
Remote Similarity	0.5635	NPC313265
Remote Similarity	0.5603	NPC470652
Remote Similarity	0.56	NPC173763
Remote Similarity	0.56	NPC471098
Remote Similarity	0.56	NPC62263

Drug Structure

NPD2645 OpenBabel08211702172D 29 31 0 0 1 0 0 0 0 0999 V2000 -1.2601 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5482 -2.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 -4.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6321 -1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 -0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 2 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 -3.0388 -0.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3752 -1.9487 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 -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 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 -2.9432 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 -4.2413 -1.4487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3572 -3.3500 0.0000 N 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 -4.0797 -3.5310 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 -2.5388 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1548 -1.8554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 0.5176 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 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 1 1 1 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 2 1 6 0 0 0 8 21 1 0 0 0 0 9 26 1 1 0 0 0 10 15 1 1 0 0 0 10 18 1 0 0 0 0 11 8 1 6 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 20 1 1 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 22 2 0 0 0 0 16 20 1 0 0 0 0 16 23 2 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 27 1 0 0 0 0 21 28 1 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000441
DrugBank	DB00760
ChEMBL	CHEMBL127
IUPHAR/BPS
PharmaGKB	PA164764445
KEGG Drug	D02222
PubChem CID	441130
ChEBI	43968
CAS Number	119478-56-7

Drug Properties

Molecular Weight	383.15
ALogP	-2.5654
MLogP	2.34
XLogP	-0.779
HDA	8
HBD	3
Rotatable Bonds	12
TPSA	135.48
RO5 Violation	0