NPASS drugs

Drug Information

Drug ID:	NPD2418
Drug Name:	Cefotetan Disodium
Molecular Formula:	C17H17N7O8S4.2Na
Canonical SMILES:	CO[C@@]1(N=C(C2S/C(=C(/C(=O)O)C(=N)[O-])/S2)[O-])C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C.[Na+].[Na+]
Standard InCHI:	InChI=1S/C17H17N7O8S4.2Na/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28;;/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30);;/q;2*+1/p-2/b12-6-;;/t13?,15-,17+;;/m1../s1
Standard InCHIKey:	ZQQALMSFFARWPK-GLHLDKNHSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2418

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	155
0.1-0.2	16553
0.2-0.3	12367
0.3-0.4	1653
0.4-0.5	158
0.5-0.6	2
0.6-0.7	2
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	0.6107	NPC144780
Remote Similarity	0.6056	NPC288109

Drug Structure

NPD2418 OpenBabel08211702172D 41 42 0 0 1 0 0 0 0 0999 V2000 1.3910 -3.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8420 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4619 -0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7888 -0.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7548 -1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4810 -5.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0136 -2.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4469 -5.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0668 -2.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2222 -6.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 -2.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7739 -4.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7739 -3.6243 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6866 -3.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6866 -1.7617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1158 -1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3937 -2.4689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7057 -4.1066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1008 -3.1760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7574 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7588 -0.5523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 -2.0629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9795 -2.4689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1540 -5.7796 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.3256 -1.9512 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.2562 -6.5561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9293 -7.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5653 -3.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 -2.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6866 -4.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1008 -1.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4278 -0.7958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0817 -1.6924 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7739 -3.6243 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7739 -4.6243 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6969 3.1410 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -8.9703 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 13.6717 -3.8478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6704 -7.9703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 -3.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 32 1 0 0 0 0 3 5 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 8 18 2 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 19 2 3 0 0 0 9 26 1 0 0 0 0 10 27 2 0 0 0 0 10 28 1 0 0 0 0 11 29 2 0 0 0 0 11 30 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 14 31 2 0 0 0 0 15 17 1 6 0 0 0 15 24 1 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 23 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 6 0 0 0 17 32 1 0 0 0 0 18 39 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 28 40 1 0 0 0 0 30 41 1 0 0 0 0 M CHG 4 25 -1 26 -1 37 1 38 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	572.99
ALogP	0.2128
MLogP	1.24
XLogP	-1.213
HDA	15
HBD	3
Rotatable Bonds	15
TPSA	331.27
RO5 Violation	1