NPASS drugs

Drug Information

Drug ID:	NPD614
Drug Name:	bridged beta lactamase inhibitors, Roche
Molecular Formula:	C11H18N4O5S
Canonical SMILES:	OC(=NC1CCNCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
Standard InCHI:	InChI=1S/C11H18N4O5S/c16-10-9-8(15(10)21(18,19)20)3-6-14(9)11(17)13-7-1-4-12-5-2-7/h7-9,12H,1-6H2,(H,13,17)(H,18,19,20)/t8-,9+/m1/s1
Standard InCHIKey:	RCBJACYFANFNGP-BDAKNGLRSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD614

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	440
0.1-0.2	24442
0.2-0.3	4379
0.3-0.4	1308
0.4-0.5	264
0.5-0.6	52
0.6-0.7	5
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	0.6875	NPC207247
Remote Similarity	0.6875	NPC475397
Remote Similarity	0.6875	NPC474907
Remote Similarity	0.6875	NPC473528
Remote Similarity	0.6067	NPC320221
Remote Similarity	0.5977	NPC322274
Remote Similarity	0.5824	NPC327272
Remote Similarity	0.5814	NPC287693
Remote Similarity	0.5769	NPC117829
Remote Similarity	0.5641	NPC204607
Remote Similarity	0.5604	NPC29326

Drug Structure

NPD614 OpenBabel08201723202D 24 26 0 0 1 0 0 0 0 0999 V2000 5.9782 -0.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1919 -2.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8692 -1.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0829 -2.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 -1.4526 0.0000 C 0 0 0 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 2.4142 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9216 -2.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2486 -0.9986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 0.4540 0.0000 N 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 1.7071 -1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0349 0.5446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8126 -2.8146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9259 0.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 4 12 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 8 3 1 6 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 6 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 13 2 3 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 22 1 0 0 0 0 15 21 1 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 20 21 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004516
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	318.10
ALogP	-2.8704
MLogP	1.57
XLogP	-1.005
HDA	9
HBD	3
Rotatable Bonds	5
TPSA	130.92
RO5 Violation	0