NPASS drugs

Drug Information

Drug ID:	NPD6270
Drug Name:	Cefditoren Pivoxil
Molecular Formula:	C25H28N6O7S3
Canonical SMILES:	CO/N=C(/c1csc(=N)[nH]1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=Cc1scnc1C)O
Standard InCHI:	InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1
Standard InCHIKey:	AFZFFLVORLEPPO-UVYJNCLZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6270

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	267
0.1-0.2	5853
0.2-0.3	20082
0.3-0.4	3559
0.4-0.5	1003
0.5-0.6	125
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	0.6056	NPC143325
Remote Similarity	0.5978	NPC469801
Remote Similarity	0.5942	NPC122427
Remote Similarity	0.5942	NPC329961
Remote Similarity	0.5918	NPC473886
Remote Similarity	0.5885	NPC165538
Remote Similarity	0.5789	NPC119481
Remote Similarity	0.5781	NPC14101
Remote Similarity	0.5745	NPC475390
Remote Similarity	0.5737	NPC473398
Remote Similarity	0.5714	NPC189436
Remote Similarity	0.5714	NPC150950
Remote Similarity	0.5714	NPC319751
Remote Similarity	0.5714	NPC125076
Remote Similarity	0.5684	NPC475196
Remote Similarity	0.5631	NPC475350
Remote Similarity	0.5631	NPC14877
Remote Similarity	0.5631	NPC145178
Remote Similarity	0.5622	NPC470146
Remote Similarity	0.5622	NPC101980
Remote Similarity	0.5622	NPC97078
Remote Similarity	0.5615	NPC478030

Drug Structure

NPD6270 OpenBabel08211709092D 44 47 0 0 1 0 0 0 0 0999 V2000 -2.1637 -4.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3660 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7765 -2.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6749 -0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 -6.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 -5.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -5.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 -0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 0.4483 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 -1.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2548 -1.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8841 -2.4348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 -6.4128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 -1.7100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 -1.2247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 1.1554 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 -2.0000 -2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 1.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -2.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5136 -0.6918 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -6.2437 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 -3.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7115 -2.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 0.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 36 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 39 1 0 0 0 0 9 14 2 0 0 0 0 9 40 1 0 0 0 0 10 27 2 0 0 0 0 10 41 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 2 0 0 0 0 12 27 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 30 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 29 1 1 0 0 0 18 22 1 0 0 0 0 18 31 1 0 0 0 0 19 29 2 3 0 0 0 19 32 1 0 0 0 0 20 31 1 0 0 0 0 20 33 2 0 0 0 0 21 31 1 0 0 0 0 21 39 1 1 0 0 0 22 34 2 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 35 2 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 24 40 1 0 0 0 0 26 42 1 0 0 0 0 28 43 1 0 0 0 0 30 36 1 0 0 0 0 32 44 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	620.12
ALogP	2.5387
MLogP	2.45
XLogP	3.462
HDA	11
HBD	3
Rotatable Bonds	18
TPSA	254.7
RO5 Violation	2