NPASS drugs

Drug Information

Drug ID:	NPD4567
Drug Name:	Mezlocillin
Molecular Formula:	C21H25N5O8S2
Canonical SMILES:	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N=C([C@@H](c1ccccc1)N=C(N1CCN(C1=O)S(=O)(=O)C)O)O
Standard InCHI:	"InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1"
Standard InCHIKey:	YPBATNHYBCGSSN-VWPFQQQWSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4567

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	93054
0.1-0.2	116680
0.2-0.3	1981
0.3-0.4	14
0.4-0.5	7
0.5-0.6	3
0.6-0.7	0
0.7-0.8	0
0.8-0.85	1
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
Intermediate Similarity	0.8028	NPC487965
Remote Similarity	0.5833	NPC90478
Remote Similarity	0.5694	NPC330588
Remote Similarity	0.5467	NPC468984

Drug Structure

NPD4567 OpenBabel08211705262D 39 42 0 0 1 0 0 0 0 0999 V2000 4.0832 4.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9267 3.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2524 4.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8457 5.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 3.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8511 5.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 4.0523 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 0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 4.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2688 5.0704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7202 5.2795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4425 3.6814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8621 5.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5638 4.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 5.1230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5989 2.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1496 4.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1324 6.0885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 4.2614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5388 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 1.5515 4.1354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4499 6.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2452 3.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5325 2.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 2.0644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 3.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 1.2788 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 2.6956 5.2795 0.0000 S 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 -2.4444 6.6885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9782 1.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 2.3298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 11 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 6 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 1 0 0 0 14 18 1 6 0 0 0 14 21 1 0 0 0 0 14 26 1 0 0 0 0 15 22 2 3 0 0 0 15 27 1 0 0 0 0 16 26 1 0 0 0 0 16 28 2 0 0 0 0 17 26 1 0 0 0 0 17 35 1 1 0 0 0 18 29 2 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 24 1 0 0 0 0 20 25 1 0 0 0 0 20 32 2 0 0 0 0 21 35 1 0 0 0 0 25 36 1 0 0 0 0 27 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 33 36 2 0 0 0 0 34 36 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001180
DrugBank	DB00948
ChEMBL	CHEMBL1731
IUPHAR/BPS
PharmaGKB	PA164750540
KEGG Drug	D05021
PubChem CID	656511
ChEBI	6919
CAS Number	51481-65-3

Drug Properties

Molecular Weight	539.11
ALogP	-0.6012
MLogP	2.12
XLogP	1.324
HDA	13
HBD	3
Rotatable Bonds	13
TPSA	214.16
RO5 Violation	1