NPASS drugs

Drug Information

Drug ID:	NPD4798
Drug Name:	Pivmecillinam
Molecular Formula:	C21H33N3O5S
Canonical SMILES:	O=C([C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N=CN1CCCCCC1)OCOC(=O)C(C)(C)C
Standard InCHI:	InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15+,17-/m1/s1
Standard InCHIKey:	NPGNOVNWUSPMDP-HLLBOEOZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD4798

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	181
0.1-0.2	16312
0.2-0.3	12678
0.3-0.4	1425
0.4-0.5	244
0.5-0.6	49
0.6-0.7	1
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	0.6729	NPC117829
Remote Similarity	0.5652	NPC144780
Remote Similarity	0.5635	NPC288109
Remote Similarity	0.5625	NPC474576

Drug Structure

NPD4798 OpenBabel08211705272D 30 32 0 0 1 0 0 0 0 0999 V2000 -4.3666 1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6756 1.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2827 -2.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5756 -3.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1707 -1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 -2.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3240 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0499 -2.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 0.6128 0.0000 C 0 0 0 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 -0.3090 1.9511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 C 0 0 2 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 -3.4895 0.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6974 1.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -1.1554 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 -0.7071 -0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 3.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2327 -0.4164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 1.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5385 -0.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 1.9511 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 23 1 0 0 0 0 11 23 1 0 0 0 0 12 22 2 3 0 0 0 12 23 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 6 0 0 0 15 18 1 1 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 16 24 1 0 0 0 0 16 25 2 0 0 0 0 17 24 1 0 0 0 0 17 30 1 6 0 0 0 18 26 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 27 2 0 0 0 0 19 29 1 0 0 0 0 21 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001174
DrugBank	DB01605
ChEMBL	CHEMBL1616433
IUPHAR/BPS
PharmaGKB	PA164750167
KEGG Drug	D02889
PubChem CID
ChEBI	51210
CAS Number	32886-97-8

Drug Properties

Molecular Weight	439.21
ALogP	0.0731
MLogP	2.78
XLogP	2.671
HDA	8
HBD	0
Rotatable Bonds	13
TPSA	113.81
RO5 Violation	0