NPASS drugs

Drug Information

Drug ID:	NPD1773
Drug Name:	THF carbapenems, Wyeth-Ayerst
Molecular Formula:	C15H22N2O5S
Canonical SMILES:	NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C
Standard InCHI:	InChI=1S/C15H22N2O5S/c1-6-11-10(7(2)18)14(19)17(11)12(15(20)21)13(6)23-9-3-4-22-8(9)5-16/h6-11,18H,3-5,16H2,1-2H3,(H,20,21)/t6-,7-,8-,9-,10-,11-/m1/s1
Standard InCHIKey:	HTXPDRHSGPNWKA-VRGHXPGPSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1773

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	698
0.2-0.3	15805
0.3-0.4	11772
0.4-0.5	2243
0.5-0.6	301
0.6-0.7	17
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	0.9444	NPC59249
Remote Similarity	0.6891	NPC188785
Remote Similarity	0.685	NPC288109
Remote Similarity	0.6333	NPC117829
Remote Similarity	0.6316	NPC470788
Remote Similarity	0.6194	NPC471261
Remote Similarity	0.6159	NPC309525
Remote Similarity	0.6148	NPC144780
Remote Similarity	0.6136	NPC474984
Remote Similarity	0.6129	NPC474985
Remote Similarity	0.6107	NPC474995
Remote Similarity	0.6099	NPC41162
Remote Similarity	0.609	NPC473819
Remote Similarity	0.6065	NPC475342
Remote Similarity	0.6056	NPC120335
Remote Similarity	0.6016	NPC471259
Remote Similarity	0.6	NPC17581
Remote Similarity	0.6	NPC476155
Remote Similarity	0.5984	NPC80439
Remote Similarity	0.5984	NPC279833
Remote Similarity	0.5984	NPC173690
Remote Similarity	0.5938	NPC64168
Remote Similarity	0.5923	NPC474099
Remote Similarity	0.5906	NPC474244
Remote Similarity	0.5896	NPC472536
Remote Similarity	0.5896	NPC103391
Remote Similarity	0.5882	NPC106791
Remote Similarity	0.5882	NPC201889
Remote Similarity	0.5882	NPC470300
Remote Similarity	0.5859	NPC6271
Remote Similarity	0.5847	NPC264014
Remote Similarity	0.5846	NPC271562
Remote Similarity	0.5833	NPC322966
Remote Similarity	0.5797	NPC139867
Remote Similarity	0.5789	NPC30911
Remote Similarity	0.5789	NPC147238
Remote Similarity	0.5789	NPC316984
Remote Similarity	0.5789	NPC476875
Remote Similarity	0.5781	NPC475149
Remote Similarity	0.5781	NPC471258
Remote Similarity	0.5781	NPC471097
Remote Similarity	0.5714	NPC127578
Remote Similarity	0.5714	NPC469603
Remote Similarity	0.5704	NPC193471
Remote Similarity	0.5704	NPC130124
Remote Similarity	0.5703	NPC474873
Remote Similarity	0.5693	NPC201968
Remote Similarity	0.5692	NPC469604
Remote Similarity	0.5691	NPC471098
Remote Similarity	0.5691	NPC62263
Remote Similarity	0.5691	NPC173763
Remote Similarity	0.5672	NPC168758
Remote Similarity	0.5672	NPC181510
Remote Similarity	0.5672	NPC47857
Remote Similarity	0.5664	NPC247902
Remote Similarity	0.5664	NPC262880
Remote Similarity	0.5643	NPC315188
Remote Similarity	0.5634	NPC97580
Remote Similarity	0.563	NPC76660
Remote Similarity	0.563	NPC276995
Remote Similarity	0.5625	NPC26597
Remote Similarity	0.5625	NPC13175
Remote Similarity	0.5625	NPC475791
Remote Similarity	0.5615	NPC474827
Remote Similarity	0.5615	NPC199831
Remote Similarity	0.5615	NPC68001
Remote Similarity	0.5615	NPC474828
Remote Similarity	0.5615	NPC471260
Remote Similarity	0.561	NPC17143
Remote Similarity	0.561	NPC159568
Remote Similarity	0.561	NPC474576
Remote Similarity	0.561	NPC47230
Remote Similarity	0.5608	NPC471256
Remote Similarity	0.56	NPC313265

Drug Structure

NPD1773 OpenBabel08211701082D 27 29 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 -2.6321 1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3752 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7025 -0.2726 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 -4.0334 0.4706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0388 0.3660 0.0000 C 0 0 2 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 -5.6806 -0.0647 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 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 -4.2413 1.4487 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 -6.3498 -0.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9897 0.8864 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 -2.5472 -3.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 22 1 0 0 0 0 5 16 1 0 0 0 0 6 1 1 6 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 2 1 1 0 0 0 7 18 1 0 0 0 0 8 5 1 1 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 1 0 0 0 10 7 1 1 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 17 1 6 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 23 1 0 0 0 0 14 17 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 18 26 1 0 0 0 0 21 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001635
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	342.12
ALogP	-2.5005
MLogP	2.23
XLogP	-2.905
HDA	7
HBD	3
Rotatable Bonds	10
TPSA	138.39
RO5 Violation	0