NPASS drugs

Drug Information

Drug ID:	NPD2090
Drug Name:	Cephradine
Molecular Formula:	C16H19N3O4S
Canonical SMILES:	OC(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C)[C@@H](C1=CCC=CC1)N
Standard InCHI:	InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1
Standard InCHIKey:	RDLPVSKMFDYCOR-UEKVPHQBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2090

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	58
0.1-0.2	1597
0.2-0.3	18992
0.3-0.4	8860
0.4-0.5	1244
0.5-0.6	126
0.6-0.7	10
0.7-0.8	3
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
Intermediate Similarity	0.7944	NPC144780
Intermediate Similarity	0.7563	NPC288109
Intermediate Similarity	0.7391	NPC13470
Remote Similarity	0.6667	NPC59249
Remote Similarity	0.6667	NPC315388
Remote Similarity	0.6479	NPC468984
Remote Similarity	0.6466	NPC117829
Remote Similarity	0.6441	NPC473364
Remote Similarity	0.6231	NPC470300
Remote Similarity	0.6187	NPC476158
Remote Similarity	0.6017	NPC38172
Remote Similarity	0.6	NPC157173
Remote Similarity	0.6	NPC473495
Remote Similarity	0.5985	NPC476155
Remote Similarity	0.5985	NPC17581
Remote Similarity	0.5966	NPC313265
Remote Similarity	0.5913	NPC202056
Remote Similarity	0.5854	NPC474985
Remote Similarity	0.5839	NPC97580
Remote Similarity	0.5821	NPC470788
Remote Similarity	0.5812	NPC320057
Remote Similarity	0.5785	NPC469739
Remote Similarity	0.5766	NPC55732
Remote Similarity	0.5758	NPC103391
Remote Similarity	0.5758	NPC472536
Remote Similarity	0.5752	NPC184473
Remote Similarity	0.5669	NPC205176
Remote Similarity	0.5645	NPC132931
Remote Similarity	0.5639	NPC474984
Remote Similarity	0.5635	NPC72401
Remote Similarity	0.5635	NPC325339
Remote Similarity	0.5634	NPC41162
Remote Similarity	0.5614	NPC6902
Remote Similarity	0.5614	NPC284456
Remote Similarity	0.56	NPC475791
Remote Similarity	0.56	NPC13175

Drug Structure

NPD2090 OpenBabel08211701392D 28 30 0 0 1 0 0 0 0 0999 V2000 -3.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2779 -1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0191 -2.3449 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 4.0532 -2.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6049 -0.9306 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 -2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -2.1554 0.0000 C 0 0 2 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 2.1213 -3.1213 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 -1.0000 -0.0000 0.0000 N 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 -1.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8284 -3.8284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -3.3801 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 -0.1340 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 10 13 1 1 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 1 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 13 18 2 3 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 15 19 1 0 0 0 0 15 24 1 1 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 20 27 1 0 0 0 0 23 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000454
DrugBank	DB01333
ChEMBL	CHEMBL1604
IUPHAR/BPS	4830
PharmaGKB	PA448890
KEGG Drug	D00264
PubChem CID	38103
ChEBI	3547
CAS Number	38821-53-3

Drug Properties

Molecular Weight	349.11
ALogP	0.3051
MLogP	2.34
XLogP	-2.711
HDA	7
HBD	3
Rotatable Bonds	8
TPSA	141.52
RO5 Violation	0