NPASS drugs

Drug Information

Drug ID:	NPD3987
Drug Name:	Azlocillin Sodium
Molecular Formula:	C20H23N5O6S.Na
Canonical SMILES:	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N=C([C@@H](c1ccccc1)N=C(N1CCN=C1O)O)[O-].[Na+]
Standard InCHI:	"InChI=1S/C20H23N5O6S.Na/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30;/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1"
Standard InCHIKey:	UVOCNBWUHNCKJM-XFAPPKAWSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3987

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	73926
0.1-0.2	135893
0.2-0.3	1901
0.3-0.4	9
0.4-0.5	7
0.5-0.6	4
0.6-0.7	0
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.5541	NPC485035
Remote Similarity	0.5541	NPC469134
Remote Similarity	0.5132	NPC330588
Remote Similarity	0.5065	NPC90478

Drug Structure

NPD3987 OpenBabel08211704332D 36 38 0 0 1 0 0 0 0 0999 V2000 3.5032 -7.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -7.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1069 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3998 -1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0728 -0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6586 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3316 -1.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6898 -4.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8512 -4.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6245 -2.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8834 -3.3978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5032 -4.5532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1942 -6.5042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1763 -4.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -4.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 -5.5532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2431 -6.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4324 -5.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1081 -4.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0032 -7.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4310 -5.7626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2103 -3.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8493 -3.6566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0740 -4.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -5.5532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 -5.0708 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7961 -3.8461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0352 -7.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8878 -6.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4010 -5.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 -6.5042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6818 -3.1456 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.7079 -5.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -7.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6598 -6.2956 0.0000 H 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 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 1 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 1 0 0 0 13 17 1 6 0 0 0 13 20 1 0 0 0 0 13 25 1 0 0 0 0 14 22 2 3 0 0 0 14 26 1 0 0 0 0 15 25 1 0 0 0 0 15 27 2 0 0 0 0 16 25 1 0 0 0 0 16 32 1 1 0 0 0 17 28 2 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 18 30 1 0 0 0 0 19 23 2 3 0 0 0 19 24 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 M CHG 2 26 -1 33 1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	460.13
ALogP	-0.6271
MLogP	2.34
XLogP	2.809
HDA	11
HBD	3
Rotatable Bonds	12
TPSA	186.75
RO5 Violation	1