NPASS drugs

Drug Information

Drug ID:	NPD1083
Drug Name:
Molecular Formula:	C13H18N2O4S
Canonical SMILES:	CC/C=C(c1csc(n1)N=C(OC(C)(C)C)O)/C(=O)O
Standard InCHI:	InChI=1S/C13H18N2O4S/c1-5-6-8(10(16)17)9-7-20-11(14-9)15-12(18)19-13(2,3)4/h6-7H,5H2,1-4H3,(H,16,17)(H,14,15,18)/b8-6+
Standard InCHIKey:	XIXNSLABECPEMI-SOFGYWHQSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1083

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	121
0.1-0.2	3024
0.2-0.3	21025
0.3-0.4	6213
0.4-0.5	409
0.5-0.6	55
0.6-0.7	43
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	0.6582	NPC119481
Remote Similarity	0.6552	NPC475568
Remote Similarity	0.6531	NPC475604
Remote Similarity	0.6519	NPC473398
Remote Similarity	0.6402	NPC315252
Remote Similarity	0.6392	NPC319751
Remote Similarity	0.6329	NPC190329
Remote Similarity	0.6289	NPC474069
Remote Similarity	0.6273	NPC474064
Remote Similarity	0.6273	NPC474103
Remote Similarity	0.6273	NPC82436
Remote Similarity	0.6273	NPC474068
Remote Similarity	0.6258	NPC154873
Remote Similarity	0.6235	NPC474079
Remote Similarity	0.6235	NPC474080
Remote Similarity	0.6235	NPC475683
Remote Similarity	0.6235	NPC157194
Remote Similarity	0.6235	NPC474102
Remote Similarity	0.6235	NPC21449
Remote Similarity	0.6234	NPC474070
Remote Similarity	0.622	NPC268063
Remote Similarity	0.622	NPC224609
Remote Similarity	0.6196	NPC474094
Remote Similarity	0.6196	NPC185665
Remote Similarity	0.6196	NPC475737
Remote Similarity	0.6159	NPC252616
Remote Similarity	0.6159	NPC32583
Remote Similarity	0.6159	NPC109498
Remote Similarity	0.6159	NPC61667
Remote Similarity	0.6159	NPC163147
Remote Similarity	0.6159	NPC45576
Remote Similarity	0.6159	NPC474090
Remote Similarity	0.6108	NPC474538
Remote Similarity	0.6108	NPC127775
Remote Similarity	0.6098	NPC474067
Remote Similarity	0.6061	NPC206724
Remote Similarity	0.6061	NPC14101
Remote Similarity	0.6061	NPC474515
Remote Similarity	0.6048	NPC21126
Remote Similarity	0.6047	NPC97078
Remote Similarity	0.6047	NPC101980
Remote Similarity	0.6047	NPC470146
Remote Similarity	0.6012	NPC52587
Remote Similarity	0.5988	NPC212214
Remote Similarity	0.5941	NPC312887
Remote Similarity	0.5893	NPC202591
Remote Similarity	0.5882	NPC231110
Remote Similarity	0.5802	NPC469801
Remote Similarity	0.5747	NPC473886
Remote Similarity	0.5615	NPC329961
Remote Similarity	0.5615	NPC122427

Drug Structure

NPD1083 OpenBabel08201723592D 22 22 0 0 0 0 0 0 0 0999 V2000 -1.2321 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 4.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 3.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3676 3.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 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 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3621 3.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 1.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 2.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2202 2.7406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 3 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 19 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012922
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10266700
ChEBI
CAS Number

Drug Properties

Molecular Weight	298.10
ALogP	1.8891
MLogP	2.12
XLogP	3.29
HDA	6
HBD	2
Rotatable Bonds	12
TPSA	120.25
RO5 Violation	0