NPASS drugs

Drug Information

Drug ID:	NPD3649
Drug Name:	sulopenem etzadroxil
Molecular Formula:	C19H27NO7S3
Canonical SMILES:	CCC(C(=O)OCOC(=O)C1=C(S[C@H]2CC[S@@](=O)C2)S[C@H]2N1C(=O)[C@@H]2[C@H](O)C)CC
Standard InCHI:	InChI=1S/C19H27NO7S3/c1-4-11(5-2)17(23)26-9-27-18(24)14-19(28-12-6-7-30(25)8-12)29-16-13(10(3)21)15(22)20(14)16/h10-13,16,21H,4-9H2,1-3H3/t10-,12+,13+,16-,30-/m1/s1
Standard InCHIKey:	NBPVNGWRLGHULH-CSOWVJSESA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3649

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	60
0.1-0.2	5505
0.2-0.3	18916
0.3-0.4	5922
0.4-0.5	448
0.5-0.6	38
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	0.6891	NPC59249
Remote Similarity	0.5769	NPC288109
Remote Similarity	0.5667	NPC144780

Drug Structure

NPD3649 OpenBabel08211703112D 31 33 0 0 1 0 0 0 0 0999 V2000 -3.1622 2.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3916 0.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6485 1.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4706 5.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 5.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2796 3.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -0.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6974 1.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 4.0388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3090 1.9511 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 -3.4895 0.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 C 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 2.6730 -0.4483 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 -4.2327 -0.4164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 3.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9432 4.2707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5385 -0.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 1.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 3.5388 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 1.9511 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 4.3752 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 3.3801 -1.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 11 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 3 1 6 0 0 0 10 21 1 0 0 0 0 11 17 1 0 0 0 0 12 28 1 1 0 0 0 13 10 1 1 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 20 1 0 0 0 0 15 22 2 0 0 0 0 16 20 1 0 0 0 0 16 29 1 6 0 0 0 17 23 2 0 0 0 0 17 26 1 0 0 0 0 18 24 2 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 21 31 1 0 0 0 0 30 25 2 1 0 0 0 M END $$$$

External Identifiers

TTD	DIB016085
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	477.09
ALogP	-1.5264
MLogP	2.34
XLogP	1.275
HDA	8
HBD	1
Rotatable Bonds	15
TPSA	180.02
RO5 Violation	1