NPASS drugs

Drug Information

Drug ID:	NPD2419
Drug Name:	Cefotetan
Molecular Formula:	C17H17N7O8S4
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
Standard InCHI:	InChI=1S/C17H17N7O8S4/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)/b12-6-/t13?,15-,17+/m1/s1
Standard InCHIKey:	SRZNHPXWXCNNDU-IXOPCIAXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2419

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	157
0.1-0.2	15049
0.2-0.3	13785
0.3-0.4	1709
0.4-0.5	186
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	0.6183	NPC144780
Remote Similarity	0.6127	NPC288109

Drug Structure

NPD2419 OpenBabel08211702172D 41 44 0 0 1 0 0 0 0 0999 V2000 -9.3829 0.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9319 2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3120 3.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9850 2.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0191 2.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7603 1.4142 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 -1.7071 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 -2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4674 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0872 0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0872 1.8625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6581 2.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 1.1554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9319 -0.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 0.4483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0164 3.1243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0151 3.0719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2739 2.1060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4352 1.5614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7944 1.1554 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 -1.4483 1.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5176 -2.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -3.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2086 -0.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4333 0.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0872 -0.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 2.8284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6921 1.9319 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 -1.0000 -1.0000 0.0000 S 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 3.3461 -1.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4824 1.9319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8966 -4.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1404 0.2588 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 37 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 25 38 1 0 0 0 0 26 39 1 0 0 0 0 28 40 1 0 0 0 0 30 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000451
DrugBank	DB01330
ChEMBL	CHEMBL474579
IUPHAR/BPS
PharmaGKB	PA164784033
KEGG Drug	D00260
PubChem CID	53025
ChEBI	3499
CAS Number	69712-56-7

Drug Properties

Molecular Weight	575.00
ALogP	1.5684
MLogP	1.24
XLogP	-1.213
HDA	15
HBD	5
Rotatable Bonds	15
TPSA	325.61
RO5 Violation	1