NPASS drugs

Drug Information

Drug ID:	NPD1667
Drug Name:	Cefmetazole
Molecular Formula:	C15H17N7O5S3
Canonical SMILES:	N#CCSCC(=N[C@]1(OC)C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)O
Standard InCHI:	InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1
Standard InCHIKey:	SNBUBQHDYVFSQF-HIFRSBDPSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1667

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	113
0.1-0.2	17859
0.2-0.3	11332
0.3-0.4	1440
0.4-0.5	142
0.5-0.6	3
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	0.6529	NPC144780
Remote Similarity	0.5956	NPC288109

Drug Structure

NPD1667 OpenBabel08211701082D 32 34 0 0 1 0 0 0 0 0999 V2000 4.6637 -3.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3120 -0.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 -0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.8660 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 -0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7262 -2.0520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 0.2588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 -5.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 -6.0468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 -5.5468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 -4.5686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 -1.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 0.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -0.8966 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 -2.1213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 16 3 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 10 2 0 0 0 0 9 17 2 3 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 24 2 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 12 26 2 0 0 0 0 13 15 1 6 0 0 0 13 22 1 0 0 0 0 13 29 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 6 0 0 0 15 27 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 23 31 1 0 0 0 0 25 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001179
DrugBank	DB00274
ChEMBL	CHEMBL1201195
IUPHAR/BPS
PharmaGKB	PA164746819
KEGG Drug	D00910
PubChem CID	42008
ChEBI	3489
CAS Number	56796-20-4

Drug Properties

Molecular Weight	471.05
ALogP	0.5112
MLogP	1.46
XLogP	-1.258
HDA	12
HBD	2
Rotatable Bonds	13
TPSA	242.72
RO5 Violation	1