NPASS drugs

Drug Information

Drug ID:	NPD3970
Drug Name:	Ceftobiprole
Molecular Formula:	C20H22N8O6S2
Canonical SMILES:	O/N=C(/c1[nH]sc(=N)n1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)/C=C/1CCN(C1=O)[C@H]1CNCC1)O
Standard InCHI:	InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10,12,18,22,34H,1-4,6-7H2,(H,23,29)(H,32,33)(H2,21,24,26)/b8-5+,25-11-/t10-,12-,18-/m1/s1
Standard InCHIKey:	VOAZJEPQLGBXGO-SDAWRPRTSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3970

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	136
0.1-0.2	9826
0.2-0.3	17250
0.3-0.4	3090
0.4-0.5	567
0.5-0.6	18
0.6-0.7	3
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	0.6144	NPC476158
Remote Similarity	0.609	NPC144780
Remote Similarity	0.6042	NPC288109
Remote Similarity	0.5764	NPC59249
Remote Similarity	0.5689	NPC13470

Drug Structure

NPD3970 OpenBabel08211704332D 42 46 0 0 1 0 0 0 0 0999 V2000 -7.7104 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6240 -0.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5468 -1.2024 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 -7.5413 0.6341 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 -4.4641 -0.0000 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 -7.0413 -0.2319 0.0000 C 0 0 2 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 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 2.8978 -0.2235 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 -5.3776 0.4067 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 4.5136 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4472 -0.6666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5194 0.4262 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 3.6749 -0.8529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 0.2247 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 -6.0468 -0.3364 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 -5.5856 1.3849 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 1.4836 1.1907 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 4.2548 0.6577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6036 -1.6543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2626 1.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 1.5487 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 -1.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 1.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 22 1 0 0 0 0 4 27 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 10 1 1 6 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 25 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 1 0 0 0 13 19 1 0 0 0 0 13 28 1 0 0 0 0 14 24 2 0 0 0 0 14 26 1 0 0 0 0 15 23 2 3 0 0 0 15 29 1 0 0 0 0 16 27 1 0 0 0 0 16 30 2 0 0 0 0 17 28 1 0 0 0 0 17 31 2 0 0 0 0 18 28 1 0 0 0 0 18 35 1 1 0 0 0 19 32 2 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 25 34 1 0 0 0 0 26 36 1 0 0 0 0 26 39 1 0 0 0 0 29 40 1 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB04918
ChEMBL	CHEMBL520642
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number	209467-52-7

Drug Properties

Molecular Weight	534.11
ALogP	-1.5855
MLogP	1.9
XLogP	-1.003
HDA	12
HBD	6
Rotatable Bonds	9
TPSA	253.97
RO5 Violation	2