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:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2090

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	73701
0.1-0.2	135135
0.2-0.3	2868
0.3-0.4	23
0.4-0.5	8
0.5-0.6	5
0.6-0.7	0
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.5735	NPC278687
Remote Similarity	0.5606	NPC144780
Remote Similarity	0.5522	NPC237688
Remote Similarity	0.5429	NPC13470
Remote Similarity	0.5211	NPC40287

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