NPASS drugs

Drug Information

Drug ID:	NPD3876
Drug Name:	Cefodizime
Molecular Formula:	C20H20N6O7S4
Canonical SMILES:	CO/N=C(/c1csc(=N)[nH]1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nc(c(s1)CC(=O)O)C)O
Standard InCHI:	InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1
Standard InCHIKey:	XDZKBRJLTGRPSS-BGZQYGJUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3876

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	180
0.1-0.2	6982
0.2-0.3	19037
0.3-0.4	3533
0.4-0.5	1067
0.5-0.6	82
0.6-0.7	9
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	0.6433	NPC150950
Remote Similarity	0.6433	NPC189436
Remote Similarity	0.6433	NPC125076
Remote Similarity	0.625	NPC329165
Remote Similarity	0.6215	NPC317197
Remote Similarity	0.6215	NPC320833
Remote Similarity	0.6193	NPC103268
Remote Similarity	0.6048	NPC143325
Remote Similarity	0.601	NPC122427
Remote Similarity	0.5989	NPC475390
Remote Similarity	0.5951	NPC165538
Remote Similarity	0.5932	NPC478030
Remote Similarity	0.5931	NPC329961
Remote Similarity	0.5879	NPC469801
Remote Similarity	0.5813	NPC96016
Remote Similarity	0.576	NPC145178
Remote Similarity	0.576	NPC475350
Remote Similarity	0.576	NPC14877
Remote Similarity	0.5708	NPC477419
Remote Similarity	0.5708	NPC477417
Remote Similarity	0.5682	NPC251036
Remote Similarity	0.5603	NPC475196

Drug Structure

NPD3876 OpenBabel08211704332D 42 45 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 4.5708 -0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3763 -3.3479 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 1.1877 -3.4797 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 2.1213 -3.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7831 -4.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -2.1554 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 1.6730 -1.4483 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 2.2060 -4.7371 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 2.5644 -5.6707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2731 -1.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 -3.8985 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 3.3461 -1.8966 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 -3.1953 -5.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7776 -4.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 -0.4824 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 3.6049 -0.9306 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 1.2401 -4.4783 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 -3.6551 -1.5878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 -5.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 -3.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1843 -5.2795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -0.2235 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 7 1 0 0 0 0 2 33 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 34 1 0 0 0 0 5 8 1 0 0 0 0 5 36 1 0 0 0 0 6 9 2 0 0 0 0 6 35 1 0 0 0 0 7 10 2 0 0 0 0 7 22 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 10 37 1 0 0 0 0 11 27 2 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 25 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 1 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 24 2 3 0 0 0 15 29 1 0 0 0 0 16 26 1 0 0 0 0 16 30 2 0 0 0 0 17 26 1 0 0 0 0 17 34 1 1 0 0 0 18 31 2 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 23 39 1 0 0 0 0 25 33 1 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 32 42 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	584.03
ALogP	0.8488
MLogP	1.79
XLogP	1.485
HDA	11
HBD	5
Rotatable Bonds	15
TPSA	302
RO5 Violation	1