NPASS drugs

Drug Information

Drug ID:	NPD1278
Drug Name:	Cefazolin
Molecular Formula:	C14H14N8O4S3
Canonical SMILES:	OC(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnc(s1)C)Cn1cnnn1
Standard InCHI:	InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1
Standard InCHIKey:	MLYYVTUWGNIJIB-BXKDBHETSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1278

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	165
0.1-0.2	23848
0.2-0.3	5589
0.3-0.4	1217
0.4-0.5	69
0.5-0.6	1
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	0.6124	NPC144780

Drug Structure

NPD1278 OpenBabel08211700192D 31 34 0 0 1 0 0 0 0 0999 V2000 5.5519 -3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -1.4483 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 1.8660 0.5000 0.0000 C 0 0 0 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 1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 -0.3082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 -1.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2548 0.6577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 0.7100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 -0.2235 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 -2.3801 -2.1554 0.0000 O 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 2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2731 -1.5878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -1.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 2 21 1 0 0 0 0 3 7 1 0 0 0 0 3 27 1 0 0 0 0 4 7 1 0 0 0 0 4 28 1 0 0 0 0 5 15 2 0 0 0 0 5 21 1 0 0 0 0 6 17 2 0 0 0 0 6 29 1 0 0 0 0 7 10 2 0 0 0 0 8 16 2 3 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 6 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 22 1 0 0 0 0 11 24 2 0 0 0 0 12 22 1 0 0 0 0 12 27 1 6 0 0 0 13 25 2 0 0 0 0 13 26 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 23 30 1 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000449
DrugBank	DB01327
ChEMBL	CHEMBL1435
IUPHAR/BPS
PharmaGKB	PA448839
KEGG Drug	D02299
PubChem CID	33255
ChEBI	474053
CAS Number	25953-19-9

Drug Properties

Molecular Weight	454.03
ALogP	0.502
MLogP	1.35
XLogP	-0.851
HDA	12
HBD	2
Rotatable Bonds	10
TPSA	238.42
RO5 Violation	1