NPASS drugs

Drug Information

Drug ID:	NPD2515
Drug Name:	Pheneticillin
Molecular Formula:	C17H20N2O5S
Canonical SMILES:	CC(C(=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)O)Oc1ccccc1
Standard InCHI:	"InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/t9?,11-,12+,15-/m1/s1"
Standard InCHIKey:	NONJJLVGHLVQQM-JHXYUMNGSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2515

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	105047
0.1-0.2	105390
0.2-0.3	1276
0.3-0.4	15
0.4-0.5	2
0.5-0.6	7
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: 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	0.623	NPC330588
Remote Similarity	0.6129	NPC90478
Remote Similarity	0.5938	NPC468984
Remote Similarity	0.5538	NPC478433
Remote Similarity	0.5294	NPC206980
Remote Similarity	0.5294	NPC487966
Remote Similarity	0.5231	NPC485035
Remote Similarity	0.5231	NPC469134
Remote Similarity	0.5152	NPC117829

Drug Structure

NPD2515 OpenBabel08211702172D 27 29 0 0 1 0 0 0 0 0999 V2000 -1.2247 0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 2.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 2.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3813 1.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4495 1.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1225 1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -0.4824 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1566 0.7424 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 1.9511 0.3090 0.0000 C 0 0 1 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 2.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -0.5000 0.0000 C 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 -2.3801 -2.1554 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 3.2382 1.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 2.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 -0.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 -1.3090 0.0000 S 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 0.6128 1.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 6 0 0 0 12 16 1 1 0 0 0 12 17 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 25 1 6 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 20 26 1 0 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	364.11
ALogP	-0.2134
MLogP	2.45
XLogP	2.265
HDA	6
HBD	2
Rotatable Bonds	10
TPSA	124.73
RO5 Violation	0