NPASS drugs

Drug Information

Drug ID:	NPD3159
Drug Name:	lenapenem hydrochloride hydrate
Molecular Formula:	C18H29N3O5S
Canonical SMILES:	CNCC[C@@H]([C@H]1NC[C@H](C1)SC1=C(C(=O)O)N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C)O
Standard InCHI:	InChI=1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/t8-,9-,10+,11+,12+,13-,14-/m1/s1
Standard InCHIKey:	PZLOCBSBEUDCPF-HTOHHLTDSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3159

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	53
0.1-0.2	666
0.2-0.3	15296
0.3-0.4	12256
0.4-0.5	2274
0.5-0.6	326
0.6-0.7	18
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	0.9358	NPC59249
Remote Similarity	0.6833	NPC188785
Remote Similarity	0.6667	NPC288109
Remote Similarity	0.6417	NPC117829
Remote Similarity	0.6403	NPC41162
Remote Similarity	0.6391	NPC470788
Remote Similarity	0.622	NPC471259
Remote Similarity	0.621	NPC474985
Remote Similarity	0.6194	NPC17581
Remote Similarity	0.6194	NPC476155
Remote Similarity	0.6148	NPC471261
Remote Similarity	0.6115	NPC309525
Remote Similarity	0.6098	NPC144780
Remote Similarity	0.609	NPC474984
Remote Similarity	0.6074	NPC470300
Remote Similarity	0.6061	NPC474995
Remote Similarity	0.6045	NPC473819
Remote Similarity	0.6026	NPC475342
Remote Similarity	0.6014	NPC120335
Remote Similarity	0.5984	NPC471258
Remote Similarity	0.5957	NPC247902
Remote Similarity	0.5957	NPC262880
Remote Similarity	0.5942	NPC315188
Remote Similarity	0.5923	NPC271562
Remote Similarity	0.5917	NPC322966
Remote Similarity	0.5891	NPC64168
Remote Similarity	0.5878	NPC474099
Remote Similarity	0.587	NPC139867
Remote Similarity	0.5865	NPC476875
Remote Similarity	0.5859	NPC474244
Remote Similarity	0.5833	NPC324506
Remote Similarity	0.5822	NPC476158
Remote Similarity	0.582	NPC17143
Remote Similarity	0.582	NPC47230
Remote Similarity	0.5816	NPC97580
Remote Similarity	0.5814	NPC80439
Remote Similarity	0.5814	NPC476877
Remote Similarity	0.5814	NPC173690
Remote Similarity	0.5814	NPC279833
Remote Similarity	0.5814	NPC6271
Remote Similarity	0.5809	NPC296043
Remote Similarity	0.5797	NPC469899
Remote Similarity	0.5766	NPC329216
Remote Similarity	0.575	NPC322672
Remote Similarity	0.5746	NPC147238
Remote Similarity	0.5735	NPC50694
Remote Similarity	0.5735	NPC103391
Remote Similarity	0.5735	NPC472536
Remote Similarity	0.5735	NPC272166
Remote Similarity	0.5725	NPC106791
Remote Similarity	0.5725	NPC201889
Remote Similarity	0.5725	NPC476876
Remote Similarity	0.5714	NPC471257
Remote Similarity	0.5714	NPC475975
Remote Similarity	0.5714	NPC160688
Remote Similarity	0.5704	NPC76660
Remote Similarity	0.5704	NPC276995
Remote Similarity	0.5704	NPC314550
Remote Similarity	0.5702	NPC473525
Remote Similarity	0.5693	NPC66007
Remote Similarity	0.5692	NPC471260
Remote Similarity	0.568	NPC313265
Remote Similarity	0.5676	NPC471256
Remote Similarity	0.5672	NPC469603
Remote Similarity	0.5669	NPC13470
Remote Similarity	0.5667	NPC319913
Remote Similarity	0.5664	NPC327272
Remote Similarity	0.5659	NPC474873
Remote Similarity	0.5652	NPC201968
Remote Similarity	0.5649	NPC469604
Remote Similarity	0.5649	NPC276822
Remote Similarity	0.5643	NPC470652
Remote Similarity	0.5639	NPC296143
Remote Similarity	0.563	NPC30911
Remote Similarity	0.563	NPC316984
Remote Similarity	0.5615	NPC471097
Remote Similarity	0.5615	NPC475149
Remote Similarity	0.5612	NPC474006

Drug Structure

NPD3159 OpenBabel08211702562D 32 34 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 0.1744 -2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3572 -3.3500 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 -2.6321 -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 -3.2707 -2.9432 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 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 -0.6346 -3.1689 0.0000 N 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 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 -0.5301 -4.1634 0.0000 H 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 3.3801 -1.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9752 -4.5255 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 5 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 8 1 1 1 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 2 1 6 0 0 0 9 22 1 0 0 0 0 10 27 1 1 0 0 0 11 12 1 1 0 0 0 11 20 1 0 0 0 0 12 4 1 6 0 0 0 12 23 1 0 0 0 0 13 9 1 6 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 21 1 1 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 27 1 0 0 0 0 17 21 1 0 0 0 0 17 24 2 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 26 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008982
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	399.18
ALogP	-3.1337
MLogP	2.45
XLogP	-0.859
HDA	8
HBD	5
Rotatable Bonds	14
TPSA	147.43
RO5 Violation	0