NPASS drugs

Drug Information

Drug ID:	NPD867
Drug Name:	Relebactam
Molecular Formula:	C12H20N4O6S.H2O
Canonical SMILES:	OC(=NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O
Standard InCHI:	InChI=1S/C12H20N4O6S.H2O/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21;/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21);1H2/t9-,10+;/m1./s1
Standard InCHIKey:	TWFRCSHLWKJBQH-UXQCFNEQSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD867

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	130
0.1-0.2	21855
0.2-0.3	6714
0.3-0.4	1663
0.4-0.5	441
0.5-0.6	84
0.6-0.7	3
0.7-0.8	0
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
Remote Similarity	0.6047	NPC243964
Remote Similarity	0.6023	NPC128005
Remote Similarity	0.6023	NPC84182
Remote Similarity	0.598	NPC275715
Remote Similarity	0.593	NPC314510
Remote Similarity	0.587	NPC76297
Remote Similarity	0.587	NPC196007
Remote Similarity	0.587	NPC214532
Remote Similarity	0.5755	NPC301010
Remote Similarity	0.5745	NPC256312
Remote Similarity	0.5745	NPC266888
Remote Similarity	0.5745	NPC161774
Remote Similarity	0.5745	NPC209156
Remote Similarity	0.5701	NPC280066
Remote Similarity	0.5699	NPC470781
Remote Similarity	0.5686	NPC469363
Remote Similarity	0.5648	NPC117829
Remote Similarity	0.5625	NPC470782
Remote Similarity	0.5612	NPC31756
Remote Similarity	0.5607	NPC216278

Drug Structure

NPD867 OpenBabel08201723412D 29 30 0 0 1 0 0 0 0 0999 V2000 -0.5654 -1.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 -0.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 2.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 1.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0848 3.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 -0.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 1.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 -1.5741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2956 -0.0022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7429 0.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 -0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0831 3.6351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4244 0.0085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 -1.4696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 1.7267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 -0.0847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -1.4440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -0.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4813 -1.4440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -2.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -1.4440 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 -0.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 4.5295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 2.6211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 -0.6103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5181 -0.4813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 -0.4813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 13 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 9 1 1 6 0 0 0 9 16 1 0 0 0 0 10 11 1 1 0 0 0 10 15 1 0 0 0 0 11 14 2 3 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 25 1 0 0 0 0 16 22 1 0 0 0 0 17 26 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 20 23 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	348.11
ALogP	-3.126
MLogP	1.57
XLogP	-2.045
HDA	8
HBD	3
Rotatable Bonds	6
TPSA	140.15
RO5 Violation	0